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-0.982 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. |
Density6.39 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 MauguinI41md [109] |
HallI 4bw 2 |
Point Group4mm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.003 | 146.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.007 | 146.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.023 | 270.4 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 0.023 | 200.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.032 | 90.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.038 | 146.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.044 | 270.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.049 | 338.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.081 | 101.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.086 | 202.8 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.091 | 56.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.101 | 225.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.104 | 112.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.106 | 281.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.116 | 191.9 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.120 | 221.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.121 | 38.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.122 | 38.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.122 | 115.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.150 | 115.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.155 | 200.0 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.165 | 101.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.174 | 268.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.177 | 304.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.189 | 225.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.199 | 326.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.216 | 345.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.224 | 326.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.228 | 259.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.242 | 191.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.252 | 268.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.259 | 214.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.277 | 180.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.282 | 90.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.283 | 191.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.297 | 146.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.300 | 146.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.311 | 277.2 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.312 | 120.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.314 | 270.4 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.319 | 101.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.331 | 200.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.336 | 112.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.355 | 315.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.367 | 268.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.367 | 180.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.375 | 280.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.379 | 225.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.388 | 304.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.396 | 326.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
324 | 155 | 122 | 0 | 0 | 0 |
155 | 324 | 122 | 0 | 0 | 0 |
122 | 122 | 264 | 0 | 0 | 0 |
0 | 0 | 0 | 108 | 0 | 0 |
0 | 0 | 0 | 0 | 108 | 0 |
0 | 0 | 0 | 0 | 0 | 178 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.6 | -1.3 | 0 | 0 | 0 |
-1.6 | 4.3 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 9.2 | 0 | 0 |
0 | 0 | 0 | 0 | 9.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5.6 |
Shear Modulus GV113 GPa |
Bulk Modulus KV190 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR186 GPa |
Shear Modulus GVRH109 GPa |
Bulk Modulus KVRH188 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaNbSe2 (mp-7939) | 0.6779 | 0.000 | 3 |
LiNbS2 (mp-7936) | 0.6544 | 0.000 | 3 |
LiNbSe2 (mp-1025496) | 0.5851 | 0.000 | 3 |
Ca3SiBr2 (mp-567974) | 0.6129 | 0.276 | 3 |
FeWN2 (mp-29076) | 0.5998 | 0.290 | 3 |
NbTe (mp-982779) | 0.0897 | 0.269 | 2 |
TiO (mp-755264) | 0.0820 | 0.098 | 2 |
TaAs (mp-1936) | 0.0322 | 0.000 | 2 |
TaP (mp-1067587) | 0.0092 | 0.000 | 2 |
NbAs (mp-2059) | 0.0458 | 0.000 | 2 |
Na (mp-999501) | 0.7372 | 0.114 | 1 |
Xe (mp-979286) | 0.7332 | 0.006 | 1 |
N2 (mp-1061298) | 0.1955 | 0.000 | 1 |
Li (mp-604313) | 0.5957 | 0.262 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv P |
Final Energy/Atom-8.7388 eV |
Corrected Energy-34.9553 eV
-34.9553 eV = -34.9553 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)