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-0.576 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.004 | 245.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.006 | 344.6 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 0.008 | 254.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.026 | 295.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.028 | 177.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 0.028 | 134.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.034 | 234.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.046 | 224.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.052 | 314.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.055 | 234.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.061 | 254.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.062 | 224.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.067 | 163.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.072 | 163.6 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.073 | 224.8 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 0.073 | 209.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.082 | 228.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.087 | 239.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.093 | 74.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.095 | 164.8 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.101 | 171.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.103 | 295.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 0.108 | 254.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 0.110 | 254.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 0.111 | 209.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.113 | 74.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.113 | 254.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.114 | 81.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.116 | 81.8 |
Si (mp-149) | <1 1 0> | <0 1 0> | 0.116 | 209.8 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.117 | 269.7 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 0.126 | 254.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.132 | 163.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.132 | 224.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 0.134 | 254.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.136 | 118.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.136 | 285.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.157 | 245.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.158 | 149.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.172 | 285.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.174 | 374.6 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.176 | 245.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.183 | 175.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.188 | 254.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.189 | 254.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 0.191 | 314.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.193 | 299.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 0.212 | 134.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.213 | 239.7 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.219 | 239.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 51 | 65 | 0 | 0 | 0 |
51 | 116 | 39 | 0 | 0 | 0 |
65 | 39 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 82 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -3.1 | -2.8 | 0 | 0 | 0 |
-3.1 | 10.4 | -1.2 | 0 | 0 | 0 |
-2.8 | -1.2 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 16.7 | 0 | 0 |
0 | 0 | 0 | 0 | 12.2 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Shear Modulus GV58 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH81 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmSnGe (mp-1025129) | 0.3383 | 0.000 | 3 |
ErSnGe (mp-1071492) | 0.3147 | 0.000 | 3 |
HoSnGe (mp-1077485) | 0.3970 | 0.000 | 3 |
TbSnGe (mp-1077556) | 0.4078 | 0.000 | 3 |
DySnGe (mp-1080405) | 0.3280 | 0.000 | 3 |
UGe2 (mp-1071400) | 0.1827 | 0.174 | 2 |
EuBi2 (mp-1077479) | 0.2224 | 0.000 | 2 |
HfGe2 (mp-13683) | 0.1898 | 0.017 | 2 |
TiSi2 (mp-1077503) | 0.1745 | 0.000 | 2 |
ThSn2 (mp-30872) | 0.1840 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ge_d |
Final Energy/Atom-5.7651 eV |
Corrected Energy-34.5904 eV
-34.5904 eV = -34.5904 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)