Final Magnetic Moment0.005 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-0.838 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density6.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaGe |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.005 | 76.0 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.007 | 63.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 0.011 | 252.2 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.038 | 141.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.041 | 173.9 |
Al (mp-134) | <1 1 1> | <1 1 0> | 0.043 | 252.2 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.044 | 282.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.049 | 217.4 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.051 | 76.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.053 | 174.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.063 | 152.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.063 | 152.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.065 | 304.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.066 | 52.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.067 | 76.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.074 | 315.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.074 | 152.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.076 | 152.1 |
C (mp-48) | <1 1 1> | <0 1 1> | 0.078 | 304.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.079 | 217.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.082 | 156.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.095 | 76.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 1> | 0.096 | 304.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.099 | 202.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.103 | 189.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.104 | 76.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.114 | 189.2 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 0.116 | 247.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.121 | 282.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.129 | 282.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.130 | 278.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.134 | 76.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.139 | 208.9 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 0.146 | 247.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.149 | 202.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.149 | 315.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.150 | 177.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.154 | 282.7 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 0.161 | 173.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.162 | 50.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.166 | 58.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.167 | 278.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.169 | 278.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.170 | 228.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.175 | 290.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.176 | 141.3 |
Ge (mp-32) | <1 1 1> | <0 1 1> | 0.185 | 173.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.191 | 278.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.195 | 315.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.196 | 282.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
119 | 39 | 31 | 0 | 0 | 0 |
39 | 111 | 52 | 0 | 0 | 0 |
31 | 52 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -2.7 | -1.5 | 0 | 0 | 0 |
-2.7 | 12.5 | -5.4 | 0 | 0 | 0 |
-1.5 | -5.4 | 12.9 | 0 | 0 | 0 |
0 | 0 | 0 | 17.5 | 0 | 0 |
0 | 0 | 0 | 0 | 32.6 | 0 |
0 | 0 | 0 | 0 | 0 | 27.4 |
Shear Modulus GV39 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR64 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH64 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3098 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4288 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3678 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3699 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.7427 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4719 | 0.106 | 4 |
DySi (mp-1182) | 0.0859 | 0.002 | 2 |
HoSi (mp-12899) | 0.0916 | 0.000 | 2 |
HoSi (mp-12900) | 0.0801 | 0.003 | 2 |
PrGe (mp-2102) | 0.0783 | 0.002 | 2 |
ErSi (mp-1079295) | 0.0736 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ge_d |
Final Energy/Atom-5.6151 eV |
Corrected Energy-44.9211 eV
-44.9211 eV = -44.9211 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)