Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.625 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 eVThe 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. |
Density6.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa4Ge7 + Ge |
Band Gap0.000 eVIn 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. |
Hermann MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.000 | 149.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.001 | 149.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.008 | 224.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.012 | 149.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.016 | 280.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.016 | 281.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.017 | 149.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.022 | 67.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.025 | 130.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.029 | 261.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.033 | 261.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.037 | 281.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.041 | 242.7 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.052 | 67.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.054 | 271.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 0.066 | 281.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.067 | 317.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.067 | 354.7 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.068 | 317.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.069 | 168.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.072 | 168.0 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.073 | 168.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.076 | 280.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.089 | 149.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.097 | 149.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.106 | 242.7 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.106 | 271.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.113 | 271.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.114 | 354.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.115 | 354.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.116 | 149.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.133 | 67.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.136 | 168.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.139 | 93.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.140 | 67.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.141 | 186.7 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.146 | 271.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.151 | 317.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.151 | 130.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.152 | 149.4 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 0.158 | 287.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.160 | 130.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.167 | 242.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.179 | 149.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.179 | 298.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.185 | 168.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.188 | 271.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.189 | 336.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.212 | 93.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.213 | 203.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 48 | 55 | 0 | 0 | 0 |
48 | 89 | 55 | 0 | 0 | 0 |
55 | 55 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.3 | -5.3 | -8.4 | 0 | 0 | 0 |
-5.3 | 19.3 | -8.4 | 0 | 0 | 0 |
-8.4 | -8.4 | 20.8 | 0 | 0 | 0 |
0 | 0 | 0 | 65.1 | 0 | 0 |
0 | 0 | 0 | 0 | 65.1 | 0 |
0 | 0 | 0 | 0 | 0 | 24.2 |
Shear Modulus GV22 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ThSiPt (mp-1025098) | 0.1666 | 0.000 | 3 |
PrSiAg (mp-1025028) | 0.1701 | 0.042 | 3 |
EuAsPt (mp-20732) | 0.1287 | 0.000 | 3 |
LaAsRh (mp-10956) | 0.1089 | 0.000 | 3 |
CePIr (mp-12920) | 0.1058 | 0.000 | 3 |
USi2 (mp-907267) | 0.0400 | 0.045 | 2 |
NpSi2 (mp-21298) | 0.0554 | 0.000 | 2 |
NpSi2 (mp-907274) | 0.0539 | 0.000 | 2 |
YSi2 (mp-12769) | 0.0537 | 0.020 | 2 |
USi2 (mp-7284) | 0.0541 | 0.045 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ge_d |
Final Energy/Atom-5.3482 eV |
Corrected Energy-32.0892 eV
-32.0892 eV = -32.0892 eV (uncorrected energy)
|
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)