Final Magnetic Moment0.011 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 / Atom0.241 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.241 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. |
Density7.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr + Sb |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 127.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 339.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 263.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 263.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 319.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 150.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 319.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 340.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 284.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 213.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 170.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 319.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 150.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 298.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 339.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 188.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 113.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 340.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 188.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 113.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 113.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 159.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 339.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 113.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 284.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 319.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 204.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 113.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 298.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 188.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 298.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 284.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 213.1 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 113.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 188.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 341.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 150.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
147 | 51 | 51 | 0 | 0 | 0 |
51 | 169 | 38 | 0 | 0 | 0 |
51 | 38 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -2 | -2 | 0 | 0 | 0 |
-2 | 6.7 | -0.9 | 0 | 0 | 0 |
-2 | -0.9 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 17.3 | 0 | 0 |
0 | 0 | 0 | 0 | 69.5 | 0 |
0 | 0 | 0 | 0 | 0 | 69.5 |
Shear Modulus GV40 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy2.74 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.3890 | 0.044 | 3 |
Ta4FeP (mp-22444) | 0.3410 | 0.055 | 3 |
Nb4FeSi (mp-22312) | 0.3723 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.4347 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.3505 | 0.063 | 3 |
Sn2Rh (mp-565) | 0.0810 | 0.009 | 2 |
Sn2Ru (mp-510219) | 0.1504 | 0.053 | 2 |
VSb2 (mp-2851) | 0.2308 | 0.032 | 2 |
FeSb2 (mp-1072181) | 0.1487 | 0.244 | 2 |
Zr2Rh (mp-571664) | 0.2363 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Sb |
Final Energy/Atom-5.7296 eV |
Corrected Energy-34.3776 eV
-34.3776 eV = -34.3776 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)