material

NdGaO3
ID:

mp-3196
DOI:

10.17188/1206007

Tags: High pressure experimental phase Neodymium gallate (1/1) Neodymium trioxogallate Neodymium gallate

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
-3.063 eV

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

Energy Above Hull / Atom
0.034 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
7.26 g/cm3

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

Decomposes To
Nd3GaO6 + Nd3Ga5O12
Band Gap
3.470 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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]
InAs (mp-20305) <1 0 0> <1 1 0> 0.006 305.8
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.006 305.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.024 305.8
BN (mp-984) <1 1 1> <0 1 0> 0.031 170.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.031 122.9
Ni (mp-23) <1 0 0> <1 1 0> 0.031 61.2
Mg (mp-153) <1 1 1> <0 1 1> 0.033 210.4
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.033 244.7
GaP (mp-2490) <1 1 0> <0 1 0> 0.035 42.7
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.037 263.0
C (mp-48) <0 0 1> <0 0 1> 0.037 184.4
BN (mp-984) <0 0 1> <0 0 1> 0.037 245.8
MgO (mp-1265) <1 0 0> <1 1 0> 0.041 305.8
C (mp-66) <1 1 0> <0 1 0> 0.042 341.5
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.055 105.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.060 136.9
Mg (mp-153) <0 0 1> <0 1 1> 0.062 52.6
WS2 (mp-224) <1 0 0> <1 1 1> 0.064 136.9
GaTe (mp-542812) <1 0 0> <0 1 1> 0.068 315.6
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.070 42.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.071 305.8
CsI (mp-614603) <1 0 0> <1 1 0> 0.073 61.2
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.074 210.4
Si (mp-149) <1 1 0> <0 1 0> 0.075 42.7
AlN (mp-661) <0 0 1> <0 0 1> 0.078 153.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.081 42.7
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.087 52.6
WS2 (mp-224) <0 0 1> <0 1 1> 0.087 52.6
Ni (mp-23) <1 1 1> <0 0 1> 0.100 338.0
GaSb (mp-1156) <1 0 0> <1 1 0> 0.102 305.8
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.103 153.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.105 128.1
GaN (mp-804) <1 0 1> <0 0 1> 0.113 245.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.116 276.5
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.119 157.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.121 215.1
LaF3 (mp-905) <0 0 1> <1 0 1> 0.131 321.1
GaN (mp-804) <0 0 1> <1 0 1> 0.131 53.5
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.138 85.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.142 244.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.147 306.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.147 305.8
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.155 213.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.156 306.7
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.156 256.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.161 153.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.165 273.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.167 298.8
Ag (mp-124) <1 0 0> <0 0 1> 0.177 276.5
C (mp-48) <1 1 0> <1 0 0> 0.179 131.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
218 116 117 0 0 0
116 252 127 0 0 0
117 127 280 0 0 0
0 0 0 88 0 0
0 0 0 0 66 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.2 -1.8 0 0 0
-2.2 5.8 -1.7 0 0 0
-1.8 -1.7 5.1 0 0 0
0 0 0 11.3 0 0
0 0 0 0 15 0
0 0 0 0 0 9.6
Shear Modulus GV
78 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.84 0.00 0.00
0.00 4.74 0.00
0.00 0.00 4.91
Dielectric Tensor εij (total)
22.29 0.00 0.00
0.00 22.05 0.00
0.00 0.00 23.58
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.83
Polycrystalline dielectric constant εpoly
(total)
22.64
Refractive Index n
2.20
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YAlO3 (mp-3792) 0.1183 0.019 3
DyAlO3 (mp-756630) 0.1123 0.013 3
YbFeO3 (mp-24951) 0.1173 0.000 3
PrFeO3 (mp-24995) 0.0524 0.123 3
NdCrO3 (mp-19269) 0.0669 0.000 3
La2MgIrO6 (mp-6732) 0.1401 0.000 4
Ca2TiIrO6 (mvc-5618) 0.1374 0.019 4
Ca2TiWO6 (mvc-5090) 0.1316 0.081 4
La2NiIrO6 (mp-25104) 0.1467 0.005 4
La2MgRhO6 (mp-10320) 0.1427 0.000 4
FeSb3 (mp-971669) 0.7248 0.000 2
Pb3O4 (mp-636813) 0.7197 0.038 2
Al2O3 (mp-642363) 0.7055 0.280 2
Cr3C2 (mp-570112) 0.7372 0.030 2
CoSb3 (mp-1317) 0.7289 0.000 2
Ca5Yb3Ti5Mn3O24 (mp-698722) 0.1850 0.008 5
CaLaFeSnO6 (mvc-8991) 0.1947 0.025 5
CaLaFeMoO6 (mvc-9015) 0.1588 0.202 5
CaLaCrMoO6 (mvc-9974) 0.1746 0.010 5
CaLaCrSnO6 (mvc-9999) 0.1724 0.036 5
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: Nd_3 Ga_d O
Final Energy/Atom
-7.1695 eV
Corrected Energy
-151.6349 eV
Uncorrected energy = -143.3909 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Corrected energy = -151.6349 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 196514
  • 90606
  • 160263
  • 54708
  • 83348
  • 90202
  • 160257
  • 90203
  • 98412
  • 79633
  • 246691
  • 160259
  • 160262
  • 160260
  • 160261
  • 160258
  • 160264
Submitted by
User remarks:
  • Neodymium trioxogallate

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)