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-1.396 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBN |
Band Gap4.648 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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 296.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 278.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 157.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 197.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 55.8 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 297.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 159.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 148.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 297.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 278.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 170.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 130.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 278.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 55.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 118.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 22.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 55.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 249.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 334.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 159.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 170.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 289.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 328.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 276.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 113.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 328.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 204.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 74.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 289.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 148.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 52.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 65.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 74.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 91.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
790 | 217 | 217 | 0 | 0 | 0 |
217 | 790 | 217 | 0 | 0 | 0 |
217 | 217 | 790 | 0 | 0 | 0 |
0 | 0 | 0 | 448 | 0 | 0 |
0 | 0 | 0 | 0 | 448 | 0 |
0 | 0 | 0 | 0 | 0 | 448 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.4 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 1.4 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 1.4 | 0 | 0 | 0 |
0 | 0 | 0 | 2.2 | 0 | 0 |
0 | 0 | 0 | 0 | 2.2 | 0 |
0 | 0 | 0 | 0 | 0 | 2.2 |
Shear Modulus GV383 GPa |
Bulk Modulus KV408 GPa |
Shear Modulus GR365 GPa |
Bulk Modulus KR408 GPa |
Shear Modulus GVRH374 GPa |
Bulk Modulus KVRH408 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.15 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.89676 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.89676 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.89676 |
Piezoelectric Modulus ‖eij‖max0.89676 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.62 | 0.00 | 0.00 |
0.00 | 4.62 | 0.00 |
0.00 | 0.00 | 4.62 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.98 | 0.00 | 0.00 |
0.00 | 6.98 | 0.00 |
0.00 | 0.00 | 6.98 |
Polycrystalline dielectric constant
εpoly∞
4.62
|
Polycrystalline dielectric constant
εpoly
6.98
|
Refractive Index n2.15 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.713 | 5.963 | 20.767 | 3.988 | |||
pack_evans_james | -8.712 | 5.963 | 2.304 | 2.666 | |||
vinet | -8.713 | 5.961 | 20.999 | 4.051 | |||
tait | -8.713 | 5.959 | 2.332 | 4.773 | |||
birch_euler | -8.713 | 5.962 | 2.606 | -0.321 | |||
pourier_tarantola | -8.714 | 5.961 | 0.391 | 1.695 | |||
birch_lagrange | -8.719 | 5.962 | 1.429 | 5.479 | |||
murnaghan | -8.711 | 5.967 | 2.260 | 2.575 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.129 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.287 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.114 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.036 | 4 |
BeS (mp-422) | 0.0000 | 0.000 | 2 |
CdSe (mp-2691) | 0.0000 | 0.000 | 2 |
ZnSe (mp-1190) | 0.0000 | 0.000 | 2 |
CuF (mp-10634) | 0.0000 | 0.341 | 2 |
MnS (mp-1783) | 0.0000 | 0.079 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B N |
Final Energy/Atom-8.7115 eV |
Corrected Energy-17.4229 eV
-17.4229 eV = -17.4229 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)