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-0.435 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.261 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 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] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <1 1 0> | 0.001 | 311.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.001 | 219.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.001 | 329.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.003 | 224.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.003 | 179.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.008 | 164.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.008 | 224.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.009 | 311.0 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.013 | 233.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.014 | 329.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.014 | 179.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.014 | 89.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.017 | 224.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.020 | 311.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.020 | 212.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.023 | 311.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.023 | 311.0 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.023 | 233.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.025 | 329.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.025 | 329.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.025 | 164.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.027 | 224.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.029 | 329.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.031 | 233.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.032 | 233.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.034 | 224.1 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.035 | 212.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.036 | 44.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.038 | 233.3 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.038 | 269.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.040 | 233.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.041 | 311.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.043 | 44.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.043 | 164.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.043 | 164.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.044 | 233.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.044 | 155.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.046 | 274.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.047 | 269.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.048 | 233.3 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.048 | 212.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.049 | 44.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.049 | 70.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.051 | 224.1 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.052 | 164.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.053 | 233.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.053 | 311.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.056 | 164.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.056 | 329.9 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.056 | 233.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
24 | 11 | 9 | 0 | 0 | 0 |
11 | 24 | 9 | 0 | 0 | 0 |
9 | 9 | 26 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
54.4 | -20.9 | -11.1 | 0 | 0 | 0 |
-20.9 | 54.4 | -11.1 | 0 | 0 | 0 |
-11.1 | -11.1 | 46.1 | 0 | 0 | 0 |
0 | 0 | 0 | 189.3 | 0 | 0 |
0 | 0 | 0 | 0 | 189.3 | 0 |
0 | 0 | 0 | 0 | 0 | 111.8 |
Shear Modulus GV7 GPa |
Bulk Modulus KV15 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR15 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.72 | 0.00 | -0.00 |
0.00 | 2.72 | 0.00 |
-0.00 | 0.00 | 2.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.07 | 0.00 | -0.00 |
0.00 | 7.07 | 0.00 |
-0.00 | 0.00 | 6.85 |
Polycrystalline dielectric constant
εpoly∞
2.54
|
Polycrystalline dielectric constant
εpoly
7.00
|
Refractive Index n1.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KHF2 (mp-23846) | 0.1443 | 0.000 | 3 |
CsSrN9 (mp-29228) | 0.5429 | 0.008 | 3 |
CsHF2 (mp-24668) | 0.1750 | 0.000 | 3 |
RbHF2 (mp-29764) | 0.1162 | 0.000 | 3 |
RbHF2 (mp-677103) | 0.2005 | 0.002 | 3 |
KCSN (mp-6511) | 0.5521 | 0.004 | 4 |
PbC2(SN)2 (mp-20605) | 0.6553 | 0.139 | 4 |
EuC2(SN)2 (mp-22175) | 0.7065 | 0.073 | 4 |
SrC2(SN)2 (mp-10927) | 0.6910 | 0.032 | 4 |
BaC2(SN)2 (mp-10928) | 0.6368 | 0.016 | 4 |
CaN6 (mp-676) | 0.5007 | 0.000 | 2 |
SrN6 (mp-2131) | 0.5080 | 0.000 | 2 |
RbN3 (mp-743) | 0.0764 | 0.000 | 2 |
TlN3 (mp-870) | 0.1451 | 0.041 | 2 |
KN3 (mp-827) | 0.1281 | 0.000 | 2 |
Cs5Ag4C8IN8 (mp-683972) | 0.7490 | 0.135 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv N |
Final Energy/Atom-6.6236 eV |
Corrected Energy-52.9888 eV
-52.9888 eV = -52.9888 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)