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-0.680 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. |
Density6.97 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*
|
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] |
---|---|---|---|---|
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.001 | 218.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.008 | 349.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.028 | 43.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 0.029 | 237.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.031 | 349.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.035 | 87.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.044 | 43.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.053 | 218.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.060 | 349.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.070 | 43.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.084 | 306.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.091 | 218.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.107 | 79.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.122 | 218.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.123 | 316.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.123 | 316.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.131 | 43.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.133 | 87.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.141 | 218.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.148 | 79.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.160 | 237.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.204 | 218.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.205 | 306.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.210 | 174.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.224 | 306.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.241 | 43.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.241 | 174.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.244 | 349.9 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.248 | 349.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.289 | 349.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.309 | 349.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.326 | 237.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.338 | 218.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.351 | 240.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.352 | 349.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.381 | 271.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.382 | 180.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.383 | 271.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.395 | 306.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.431 | 218.7 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.447 | 271.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.494 | 271.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.633 | 349.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.635 | 180.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.667 | 349.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.668 | 262.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.688 | 218.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.703 | 240.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.732 | 218.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.735 | 111.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
374 | 99 | 120 | 0 | 0 | 0 |
99 | 374 | 120 | 0 | 0 | 0 |
120 | 120 | 326 | 0 | 0 | 0 |
0 | 0 | 0 | 128 | 0 | 0 |
0 | 0 | 0 | 0 | 128 | 0 |
0 | 0 | 0 | 0 | 0 | 118 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.5 | -1 | 0 | 0 | 0 |
-0.5 | 3.1 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 7.8 | 0 | 0 |
0 | 0 | 0 | 0 | 7.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.5 |
Shear Modulus GV124 GPa |
Bulk Modulus KV195 GPa |
Shear Modulus GR123 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH123 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Dy5Ni2Sb (mp-9353) | 0.5591 | 0.000 | 3 |
Er5BiPt2 (mp-31462) | 0.5540 | 0.000 | 3 |
SiB2Mo5 (mp-4984) | 0.6093 | 0.005 | 3 |
Ho5Ni2Sb (mp-10500) | 0.5615 | 0.000 | 3 |
Lu5SbPd2 (mp-15846) | 0.3803 | 0.000 | 3 |
Y5Ga3 (mp-672256) | 0.3802 | 0.014 | 2 |
Ca5Hg3 (mp-31154) | 0.1605 | 0.010 | 2 |
Ta5Ge3 (mp-17593) | 0.2034 | 0.000 | 2 |
Dy5Ga3 (mp-542342) | 0.3817 | 0.020 | 2 |
Ta5Si3 (mp-1989) | 0.0952 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Si |
Final Energy/Atom-9.0270 eV |
Corrected Energy-144.4325 eV
-144.4325 eV = -144.4325 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)