Final Magnetic Moment0.012 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-0.558 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. |
Density7.82 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.014 | 270.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.014 | 148.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.015 | 342.6 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.015 | 135.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.019 | 314.4 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.022 | 299.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.024 | 342.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.025 | 214.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.035 | 214.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.036 | 148.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.039 | 342.6 |
C (mp-48) | <0 0 1> | <1 0 1> | 0.045 | 169.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.046 | 314.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.047 | 42.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.053 | 259.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.054 | 171.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.061 | 171.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.078 | 342.6 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.086 | 214.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.089 | 214.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.100 | 169.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.101 | 283.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.102 | 37.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.107 | 169.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 0.110 | 339.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.111 | 270.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.111 | 85.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.112 | 185.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.113 | 42.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.115 | 214.1 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.123 | 209.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.126 | 111.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.127 | 185.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.128 | 214.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.129 | 259.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.130 | 214.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.130 | 185.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.133 | 314.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.143 | 226.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.150 | 314.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.158 | 52.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.158 | 185.3 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.162 | 339.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.165 | 214.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.166 | 185.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.169 | 222.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.169 | 209.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.169 | 209.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.176 | 214.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.177 | 111.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 93 | 93 | 0 | 0 | 0 |
93 | 158 | 155 | 0 | 0 | 0 |
93 | 155 | 158 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -3 | -3 | 0 | 0 | 0 |
-3 | 221 | -216 | 0 | 0 | 0 |
-3 | -216 | 221 | 0 | 0 | 0 |
0 | 0 | 0 | 66.5 | 0 | 0 |
0 | 0 | 0 | 0 | 177.5 | 0 |
0 | 0 | 0 | 0 | 0 | 177.5 |
Shear Modulus GV14 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy13.34 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2245 | 0.044 | 3 |
Ta4FeP (mp-22444) | 0.2031 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.2963 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.3446 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2917 | 0.063 | 3 |
Co2B (mp-1071320) | 0.0928 | 0.079 | 2 |
RhPb2 (mp-321) | 0.0778 | 0.000 | 2 |
FeSb2 (mp-1072181) | 0.0988 | 0.244 | 2 |
CoSn2 (mp-20155) | 0.0720 | 0.013 | 2 |
Tl2Pd (mp-570896) | 0.0466 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Rh_pv |
Final Energy/Atom-8.7025 eV |
Corrected Energy-52.2148 eV
-52.2148 eV = -52.2148 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)