Final Magnetic Moment0.003 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-2.265 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. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.842 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 226.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 226.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 226.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 282.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 293.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 261.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 56.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 163.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 163.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 261.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 230.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 92.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 163.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 277.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 293.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 56.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 228.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 326.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 323.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 226.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 228.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 261.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 163.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 226.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 359.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 138.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 97.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 228.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 226.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 261.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 169.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 97.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 16 | 16 | 0 | 0 | 0 |
16 | 88 | 16 | 0 | 0 | 0 |
16 | 16 | 88 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.1 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 12.1 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 12.1 | 0 | 0 | 0 |
0 | 0 | 0 | 50.1 | 0 | 0 |
0 | 0 | 0 | 0 | 50.1 | 0 |
0 | 0 | 0 | 0 | 0 | 50.1 |
Shear Modulus GV26 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.37 | 0.00 | 0.00 |
0.00 | 4.37 | 0.00 |
0.00 | 0.00 | 4.37 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.60 | 0.00 | 0.00 |
0.00 | 10.60 | 0.00 |
0.00 | 0.00 | 10.60 |
Polycrystalline dielectric constant
εpoly∞
4.37
|
Polycrystalline dielectric constant
εpoly
10.60
|
Refractive Index n2.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La3GaBr3 (mp-30207) | 0.0000 | 0.000 | 3 |
Ca3AsBr3 (mp-27294) | 0.0000 | 0.000 | 3 |
Ce3GaBr3 (mp-569898) | 0.0000 | 0.020 | 3 |
Ca3AsCl3 (mp-28069) | 0.0000 | 0.000 | 3 |
Mg3NF3 (mp-7604) | 0.0000 | 0.000 | 3 |
U4S3 (mp-21063) | 0.0000 | 0.297 | 2 |
Ta4C3 (mp-1025192) | 0.0000 | 0.134 | 2 |
Cr3N4 (mp-1014460) | 0.0000 | 0.275 | 2 |
Nb4C3 (mp-15660) | 0.0000 | 0.167 | 2 |
W3N4 (mp-8102) | 0.0000 | 0.365 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv P Cl |
Final Energy/Atom-4.4352 eV |
Corrected Energy-31.0463 eV
-31.0463 eV = -31.0463 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)