Final Magnetic Moment0.004 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-0.712 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. |
Density7.67 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.000 | 56.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.000 | 45.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 32.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 291.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.003 | 224.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.003 | 183.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.004 | 224.5 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.007 | 224.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.008 | 45.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.008 | 32.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.029 | 259.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.034 | 129.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.038 | 168.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.040 | 162.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.042 | 224.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.043 | 320.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.043 | 45.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.046 | 32.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.058 | 259.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.067 | 226.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.074 | 168.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.078 | 64.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.090 | 64.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.091 | 162.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.102 | 194.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.103 | 336.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.106 | 226.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.112 | 183.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.115 | 274.9 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.115 | 336.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.117 | 291.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.118 | 320.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.119 | 32.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.122 | 291.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.124 | 226.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.126 | 320.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.129 | 183.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.139 | 224.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.139 | 280.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.143 | 162.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.147 | 137.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.150 | 91.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.159 | 45.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.182 | 64.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.186 | 259.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.192 | 320.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.208 | 356.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.209 | 274.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.220 | 97.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.223 | 45.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 53 | 53 | 0 | 0 | 0 |
53 | 204 | 53 | 0 | 0 | 0 |
53 | 53 | 204 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 5.5 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 20.5 | 0 | 0 |
0 | 0 | 0 | 0 | 20.5 | 0 |
0 | 0 | 0 | 0 | 0 | 20.5 |
Shear Modulus GV59 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HfSn (mp-21328) | 0.0171 | 0.094 | 2 |
SnRh (mp-317) | 0.0307 | 0.000 | 2 |
GaPd (mp-1078526) | 0.0509 | 0.000 | 2 |
HfSb (mp-1079914) | 0.0174 | 0.000 | 2 |
CoSi (mp-7577) | 0.0514 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Sb |
Final Energy/Atom-7.0508 eV |
Corrected Energy-56.4066 eV
-56.4066 eV = -56.4066 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)