material

GaP
ID:

mp-2490
DOI:

10.17188/1200314

Tags: Gallium phosphide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.409 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.684 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 53963 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ag (mp-124) <1 1 1> <1 1 1> 0.000 210.1
C (mp-66) <1 1 0> <1 1 0> 0.001 343.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.007 30.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.008 42.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.008 52.5
Au (mp-81) <1 1 1> <1 1 1> 0.012 210.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.017 128.6
Cu (mp-30) <1 1 1> <1 1 1> 0.027 157.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.027 210.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.028 42.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.030 212.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.030 212.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.039 151.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.040 210.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.042 257.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.048 212.2
Mg (mp-153) <1 1 1> <1 1 0> 0.049 300.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.050 151.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.054 333.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.055 60.6
Mg (mp-153) <0 0 1> <1 0 0> 0.056 212.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.058 151.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.065 257.3
C (mp-48) <1 0 0> <1 1 0> 0.071 171.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.077 128.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.077 91.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.085 171.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.086 151.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.088 210.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.095 210.1
Si (mp-149) <1 0 0> <1 0 0> 0.107 30.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.114 30.3
Al (mp-134) <1 1 0> <1 1 0> 0.115 257.3
Si (mp-149) <1 1 0> <1 1 0> 0.115 42.9
GaN (mp-804) <1 0 0> <1 0 0> 0.117 272.9
Si (mp-149) <1 1 1> <1 1 1> 0.118 52.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.123 42.9
Ni (mp-23) <1 0 0> <1 0 0> 0.125 60.6
CdS (mp-672) <1 0 1> <1 0 0> 0.125 363.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.126 151.6
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.126 52.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.129 242.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.135 242.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.135 242.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.138 343.0
Mg (mp-153) <1 1 0> <1 1 0> 0.139 85.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.140 212.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.156 157.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.158 242.6
C (mp-66) <1 1 1> <1 1 1> 0.177 157.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
125 52 52 0 0 0
52 125 52 0 0 0
52 52 125 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
10.5 -3.1 -3.1 0 0 0
-3.1 10.5 -3.1 0 0 0
-3.1 -3.1 10.5 0 0 0
0 0 0 15.4 0 0
0 0 0 0 15.4 0
0 0 0 0 0 15.4
Shear Modulus GV
54 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.20402 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.20402 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.20402
Piezoelectric Modulus ‖eij‖max
0.20402 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
10.59 0.00 0.00
0.00 10.59 0.00
0.00 0.00 10.59
Dielectric Tensor εij (total)
12.87 0.00 0.00
0.00 12.87 0.00
0.00 0.00 12.87
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
10.59
Polycrystalline dielectric constant εpoly
(total)
12.87
Refractive Index n
3.25
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.629 20.874 4.205 6.431
pack_evans_james -4.629 20.875 0.466 3.479
vinet -4.630 20.860 4.282 5.331
tait -4.629 20.860 0.471 5.622
birch_euler -4.629 20.871 0.527 0.491
pourier_tarantola -4.631 20.854 0.081 2.544
birch_lagrange -4.636 20.864 0.302 6.175
murnaghan -4.628 20.897 0.455 3.341
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.324 3
Zn3CrSe4 (mp-1095028) 0.0124 0.123 3
Zn3CrTe4 (mp-1087545) 0.0105 0.115 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.035 4
ZnTe (mp-2176) 0.0000 0.000 2
ZnO (mp-1986) 0.0000 0.007 2
BAs (mp-10044) 0.0000 0.080 2
HgS (mp-1123) 0.0000 0.000 2
MgTe (mp-13033) 0.0000 0.001 2
O2 (mp-1057818) 0.0000 1.882 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d P
Final Energy/Atom
-4.6293 eV
Corrected Energy
-9.2586 eV
Uncorrected energy = -9.2586 eV Corrected energy = -9.2586 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 635041
  • 41676
  • 77087
  • 635034
  • 57305
  • 600511
  • 635032
  • 67785
  • 635035
  • 635030
  • 635036
  • 77088
  • 635040
  • 103795
  • 190413
  • 635033
  • 53963
  • 635039
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User remarks:
  • Gallium phosphide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)