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-0.198 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. |
Density15.33 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 MauguinC222 [21] |
HallC 2 2 |
Point Group222 |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 0.007 | 232.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.011 | 114.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.014 | 228.7 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.034 | 181.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.043 | 56.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.053 | 114.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.056 | 114.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.063 | 228.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.064 | 196.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.066 | 205.9 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.068 | 229.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.072 | 49.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.096 | 163.1 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.098 | 140.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.102 | 196.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.104 | 181.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.108 | 114.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.110 | 229.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.111 | 160.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.118 | 245.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.118 | 114.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.118 | 114.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 1> | 0.119 | 255.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.120 | 91.5 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.129 | 280.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 0.132 | 130.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.134 | 114.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.139 | 163.1 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.139 | 279.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 1> | 0.141 | 130.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.143 | 147.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.144 | 114.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.146 | 49.5 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.149 | 196.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.149 | 147.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.152 | 205.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.154 | 130.5 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 0.161 | 148.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.178 | 196.9 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.182 | 205.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.188 | 212.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.189 | 205.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.200 | 114.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.207 | 337.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 0.210 | 163.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.212 | 183.0 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 0.213 | 130.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.214 | 205.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 0.222 | 49.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.226 | 140.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
316 | 167 | 156 | 0 | 0 | 0 |
167 | 326 | 147 | 0 | 0 | 0 |
156 | 147 | 258 | 0 | 0 | 0 |
0 | 0 | 0 | 76 | 0 | 0 |
0 | 0 | 0 | 0 | 79 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -1.6 | -2.1 | 0 | 0 | 0 |
-1.6 | 4.7 | -1.7 | 0 | 0 | 0 |
-2.1 | -1.7 | 6.1 | 0 | 0 | 0 |
0 | 0 | 0 | 13.2 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 24.1 |
Shear Modulus GV68 GPa |
Bulk Modulus KV204 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR201 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH202 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BPS4 (mp-27724) | 0.6834 | 0.000 | 3 |
Rb2MgO2 (mp-756372) | 0.6697 | 0.005 | 3 |
KMnO2 (mp-25544) | 0.6452 | 0.658 | 3 |
KFeO2 (mp-765271) | 0.7075 | 0.000 | 3 |
GaPS4 (mp-30979) | 0.6559 | 0.000 | 3 |
SiO2 (mp-7905) | 0.6191 | 0.417 | 2 |
GeSe2 (mp-540625) | 0.6622 | 0.021 | 2 |
BiS2 (mvc-7058) | 0.6204 | 0.440 | 2 |
GeS2 (mp-1071032) | 0.6520 | 0.052 | 2 |
CeSe2 (mp-1080248) | 0.6007 | 0.503 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv H |
Final Energy/Atom-9.1836 eV |
Corrected Energy-27.5507 eV
-27.5507 eV = -27.5507 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)