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 OrderingAFM |
Formation Energy / Atom-2.771 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.742 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.000 | 115.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.007 | 80.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.007 | 196.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.009 | 207.2 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.016 | 204.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.017 | 196.4 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.017 | 256.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.018 | 230.2 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.023 | 90.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.026 | 128.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.026 | 160.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.028 | 320.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.028 | 115.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.030 | 320.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.031 | 160.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.032 | 144.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.035 | 256.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.035 | 128.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.038 | 207.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.038 | 256.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.042 | 224.5 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.043 | 90.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.044 | 176.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.053 | 176.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.055 | 128.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.055 | 249.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.056 | 240.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.057 | 56.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.058 | 56.1 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.060 | 240.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.062 | 115.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.062 | 128.3 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.063 | 128.3 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.063 | 249.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.064 | 230.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.067 | 128.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.068 | 160.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.068 | 196.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.069 | 176.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.070 | 207.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 1> | 0.076 | 140.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.076 | 224.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.080 | 128.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.080 | 158.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.087 | 97.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.087 | 97.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.090 | 56.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.100 | 160.4 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.101 | 168.3 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.102 | 272.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
160 | 78 | 78 | 0 | 0 | 0 |
78 | 116 | 87 | 0 | 0 | 0 |
78 | 87 | 116 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | 21.2 | -13.3 | 0 | 0 | 0 |
-3.9 | -13.3 | 21.2 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 31.6 | 0 |
0 | 0 | 0 | 0 | 0 | 31.6 |
Shear Modulus GV38 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy1.62 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.45 | 0.00 | 0.00 |
0.00 | 2.40 | 0.00 |
0.00 | 0.00 | 2.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.91 | -0.00 | 0.00 |
-0.00 | 7.02 | 0.00 |
0.00 | 0.00 | 7.02 |
Polycrystalline dielectric constant
εpoly∞
2.42
|
Polycrystalline dielectric constant
εpoly
6.65
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrWO4 (mp-18785) | 0.1320 | 0.000 | 3 |
LiAg2F6 (mp-753881) | 0.1290 | 0.042 | 3 |
Mo(RhO3)2 (mp-25070) | 0.1231 | 0.048 | 3 |
CrSbO4 (mp-690095) | 0.1480 | 0.000 | 3 |
CrSbO4 (mp-33857) | 0.1359 | 0.000 | 3 |
LiFe3(OF3)2 (mp-779990) | 0.2798 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2061 | 0.000 | 4 |
LiFe2OF5 (mp-779300) | 0.2886 | 0.244 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2373 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2822 | 0.065 | 4 |
PdF2 (mp-1058) | 0.1277 | 0.026 | 2 |
CoF2 (mp-556520) | 0.1384 | 0.000 | 2 |
WO2 (mvc-6930) | 0.1297 | 0.030 | 2 |
RuO2 (mp-825) | 0.1130 | 0.000 | 2 |
WO2 (mp-19372) | 0.1180 | 0.030 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv F |
Final Energy/Atom-5.6298 eV |
Corrected Energy-40.1389 eV
Uncorrected energy = -33.7789 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -40.1389 eV
|
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)