material

HfGaNi2
ID:

mp-3498
DOI:

10.17188/1206914

Tags: Gallium hafnium nickel (1/1/2)

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
-0.557 eV

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

Energy Above Hull / Atom
0.009 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
10.84 g/cm3

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

Decomposes To
Ga9Ni13 + HfGaNi + HfNi3
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 103734 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
C (mp-66) <1 0 0> <1 0 0> 0.001 331.9
Ni (mp-23) <1 1 0> <1 1 0> 0.001 52.1
Ni (mp-23) <1 1 1> <1 1 1> 0.001 63.9
Ag (mp-124) <1 0 0> <1 0 0> 0.005 295.0
Au (mp-81) <1 0 0> <1 0 0> 0.005 295.0
Al (mp-134) <1 0 0> <1 0 0> 0.016 147.5
Al (mp-134) <1 1 0> <1 1 0> 0.017 208.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.027 295.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.027 156.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.028 255.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.034 255.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.042 191.6
AlN (mp-661) <0 0 1> <1 0 0> 0.045 295.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.053 295.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.055 156.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.056 147.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.058 295.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.058 208.6
GaN (mp-804) <1 0 0> <1 0 0> 0.069 184.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.077 255.5
Ni (mp-23) <1 0 0> <1 1 0> 0.080 260.7
Mg (mp-153) <1 0 0> <1 0 0> 0.091 184.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.098 319.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.100 184.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.103 295.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.119 208.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.121 73.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.125 104.3
Ge (mp-32) <1 0 0> <1 0 0> 0.132 295.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.134 147.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.135 255.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.136 255.5
Si (mp-149) <1 0 0> <1 0 0> 0.144 147.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.147 258.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.150 331.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.172 221.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.190 208.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.194 331.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.197 221.2
C (mp-48) <1 0 1> <1 0 0> 0.201 221.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.207 191.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.209 258.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.213 110.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.214 110.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.221 319.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.228 36.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.230 147.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.235 52.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.238 208.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.240 255.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
200 147 147 0 0 0
147 200 147 0 0 0
147 147 200 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
13.4 -5.7 -5.7 0 0 0
-5.7 13.4 -5.7 0 0 0
-5.7 -5.7 13.4 0 0 0
0 0 0 20.1 0 0
0 0 0 0 20.1 0
0 0 0 0 0 20.1
Shear Modulus GV
40 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlCrFe2 (mp-16495) 0.0000 0.017 3
LiCo2Ge (mp-13914) 0.0000 0.000 3
TiAlAu2 (mp-16482) 0.0000 0.002 3
Mn2SnW (mp-22610) 0.0000 0.159 3
PrInCu2 (mp-21148) 0.0000 0.024 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VGaFeCo (mp-1066581) 0.0000 0.029 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
Na3As (mp-8860) 0.0000 0.044 2
CeMg3 (mp-1798) 0.0000 0.003 2
Li3Hg (mp-1646) 0.0000 0.000 2
Cs3Sb (mp-10378) 0.0000 0.000 2
Ni3Sn (mp-11523) 0.0000 0.049 2
Eu (mp-20071) 0.0000 0.085 1
Th (mp-11343) 0.0000 0.161 1
Ba (mp-122) 0.0000 0.000 1
Np (mp-10207) 0.0000 0.447 1
Gd (mp-11421) 0.0000 0.088 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: Hf_pv Ga_d Ni_pv
Final Energy/Atom
-6.6935 eV
Corrected Energy
-26.7741 eV
Uncorrected energy = -26.7741 eV Corrected energy = -26.7741 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 634320
  • 103734
Submitted by
User remarks:
  • Gallium hafnium nickel (1/1/2)

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)