Final Magnetic Moment0.001 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-0.857 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.891 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 339.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 274.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 339.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 206.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 252.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 242.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 194.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 274.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 242.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 194.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 252.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 274.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 242.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 339.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 194.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 274.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 168.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 206.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 84.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 274.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 84.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 206.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 68.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 68.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 84.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 206.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 206.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 194.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 339.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 291.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 242.8 |
C (mp-66) | <1 1 0> | <1 1 1> | 252.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 168.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 242.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 145.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 145.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 206.0 |
C (mp-66) | <1 0 0> | <1 1 1> | 252.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 168.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 252.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 206.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 274.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 274.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 242.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 206.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 242.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 16 | 16 | 0 | 0 | 0 |
16 | 73 | 16 | 0 | 0 | 0 |
16 | 16 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 15 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 48.7 | 0 | 0 |
0 | 0 | 0 | 0 | 48.7 | 0 |
0 | 0 | 0 | 0 | 0 | 48.7 |
Shear Modulus GV24 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00733 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00733 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00733 |
Piezoelectric Modulus ‖eij‖max0.00733 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.53 | -0.00 | -0.00 |
-0.00 | 6.53 | -0.00 |
-0.00 | -0.00 | 6.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.71 | -0.00 | -0.00 |
-0.00 | 10.71 | -0.00 |
-0.00 | -0.00 | 10.71 |
Polycrystalline dielectric constant
εpoly∞
6.53
|
Polycrystalline dielectric constant
εpoly
10.71
|
Refractive Index n2.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaMgSn (mp-962068) | 0.0000 | 0.256 | 3 |
TiBiRh (mp-961722) | 0.0000 | 0.463 | 3 |
ZrFeSe (mp-961651) | 0.0000 | 0.363 | 3 |
ZrCoAs (mp-961689) | 0.0000 | 0.723 | 3 |
KBaSn (mp-962073) | 0.0000 | 0.497 | 3 |
ZrH2 (mp-24155) | 0.0000 | 0.007 | 2 |
ScH2 (mp-24237) | 0.0000 | 0.000 | 2 |
BiO2 (mp-32548) | 0.0000 | 0.102 | 2 |
Be2C (mp-1569) | 0.0000 | 0.000 | 2 |
TmH2 (mp-24727) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv As |
Final Energy/Atom-3.5193 eV |
Corrected Energy-10.5580 eV
-10.5580 eV = -10.5580 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)