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-0.711 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. |
Density6.98 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <0 0 1> | 0.000 | 81.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.000 | 163.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.000 | 326.2 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.002 | 181.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.004 | 218.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.005 | 40.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.007 | 273.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.008 | 81.6 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 0> | 0.011 | 256.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.018 | 218.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.018 | 326.2 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.020 | 273.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.022 | 254.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.027 | 163.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.042 | 326.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.050 | 181.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.051 | 205.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.051 | 290.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.062 | 163.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.065 | 163.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.066 | 244.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.069 | 244.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.070 | 363.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.074 | 273.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.080 | 181.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.086 | 285.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.087 | 285.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.093 | 203.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.102 | 163.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.105 | 72.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.105 | 218.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.109 | 285.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.113 | 326.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.117 | 196.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.119 | 327.6 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.122 | 154.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.127 | 181.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 0> | 0.131 | 256.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.134 | 181.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.146 | 203.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.152 | 285.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.152 | 326.2 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.169 | 327.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.172 | 203.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.181 | 163.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.182 | 81.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.184 | 154.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.188 | 163.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.192 | 285.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.194 | 273.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
181 | 27 | 27 | 0 | 0 | 0 |
27 | 111 | 73 | 0 | 0 | 0 |
27 | 73 | 111 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 15.8 | -10.2 | 0 | 0 | 0 |
-0.8 | -10.2 | 15.8 | 0 | 0 | 0 |
0 | 0 | 0 | 18.4 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 27.1 |
Shear Modulus GV44 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy1.11 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiSnSb (mp-7126) | 0.7188 | 0.000 | 3 |
Nb4CoP (mp-21447) | 0.6675 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.6485 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.7072 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.7208 | 0.013 | 3 |
In2Co (mp-20296) | 0.3823 | 0.043 | 2 |
Zr2Co (mp-628) | 0.4591 | 0.000 | 2 |
Zr2Fe (mp-1159) | 0.3641 | 0.002 | 2 |
Sc2Co (mp-30562) | 0.2816 | 0.011 | 2 |
In2Ir (mp-22812) | 0.4722 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pt |
Final Energy/Atom-3.7989 eV |
Corrected Energy-22.7935 eV
-22.7935 eV = -22.7935 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)