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-3.498 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. |
Density1.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.940 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <1 0 0> | 0.000 | 156.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.000 | 281.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.001 | 156.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.001 | 162.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.001 | 44.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.001 | 62.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.002 | 281.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.002 | 156.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.002 | 354.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.002 | 219.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.002 | 156.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.002 | 281.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.002 | 156.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.003 | 162.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.003 | 31.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.003 | 216.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.003 | 250.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.003 | 219.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.004 | 162.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.004 | 250.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.004 | 156.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.004 | 354.2 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.004 | 156.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.004 | 162.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.004 | 88.5 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.005 | 132.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.005 | 62.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.005 | 62.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.005 | 156.5 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.006 | 309.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.006 | 216.9 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.006 | 88.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.006 | 265.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.007 | 93.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.008 | 93.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.008 | 281.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.008 | 62.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.008 | 250.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.008 | 44.3 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.008 | 156.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.008 | 62.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.009 | 44.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.009 | 309.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.009 | 219.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.010 | 162.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.010 | 281.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.010 | 132.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.010 | 162.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.010 | 354.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.010 | 281.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
6 | 4 | 4 | 0 | 0 | 0 |
4 | 6 | 4 | 0 | 0 | 0 |
4 | 4 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
394.9 | -163.7 | -163.7 | 0 | 0 | 0 |
-163.7 | 394.9 | -163.7 | 0 | 0 | 0 |
-163.7 | -163.7 | 394.9 | 0 | 0 | 0 |
0 | 0 | 0 | 208.1 | 0 | 0 |
0 | 0 | 0 | 0 | 208.1 | 0 |
0 | 0 | 0 | 0 | 0 | 208.1 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy4.27 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.08018 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.08018 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.08018 |
Piezoelectric Modulus ‖eij‖max0.08018 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.63 | 0.00 | 0.00 |
0.00 | 1.63 | 0.00 |
0.00 | 0.00 | 1.63 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.16 | 0.00 | 0.00 |
0.00 | 2.16 | 0.00 |
0.00 | 0.00 | 2.16 |
Polycrystalline dielectric constant
εpoly∞
1.63
|
Polycrystalline dielectric constant
εpoly
2.16
|
Refractive Index n1.28 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KBF4 (mp-676049) | 0.4288 | 0.074 | 3 |
H4BrN (mp-23675) | 0.4292 | 0.000 | 3 |
H4IN (mp-643062) | 0.3939 | 0.000 | 3 |
SiH3F (mp-28289) | 0.4510 | 0.024 | 3 |
AlSBr3 (mp-1079481) | 0.4495 | 0.392 | 3 |
BP(IBr)3 (mp-567433) | 0.4512 | 0.000 | 4 |
H12AuC4N (mp-697715) | 0.6098 | 0.188 | 4 |
SiC(ClF)3 (mp-554491) | 0.5515 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5638 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5916 | 0.350 | 4 |
GeF4 (mp-9816) | 0.1851 | 0.000 | 2 |
SiI4 (mp-635441) | 0.2257 | 0.000 | 2 |
AlBr4 (mp-39008) | 0.1361 | 0.142 | 2 |
TiBr4 (mp-569814) | 0.2256 | 0.000 | 2 |
SiBr4 (mp-570285) | 0.2383 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6818 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.5016 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6935 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5288 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.7098 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si F |
Final Energy/Atom-5.7191 eV |
Corrected Energy-28.5956 eV
-28.5956 eV = -28.5956 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)