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-0.486 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.466 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 MauguinI43d [220] |
HallI 4bd 2c 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.000 | 208.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.000 | 90.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.000 | 73.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 52.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.001 | 261.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 295.4 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.002 | 90.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.002 | 73.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.002 | 52.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.005 | 271.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 208.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.017 | 90.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.017 | 73.9 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.023 | 295.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.029 | 271.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.030 | 271.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.032 | 261.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.035 | 271.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.036 | 221.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.047 | 221.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.055 | 261.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.056 | 271.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.056 | 221.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.057 | 261.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.060 | 221.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.061 | 221.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.061 | 261.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.066 | 90.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.067 | 271.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.072 | 208.9 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.072 | 221.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.087 | 271.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.087 | 261.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.087 | 221.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.096 | 147.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.098 | 261.1 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.116 | 271.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.117 | 221.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.134 | 208.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.134 | 147.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.135 | 295.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.137 | 104.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.159 | 261.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.162 | 221.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.167 | 261.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.177 | 261.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.180 | 221.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.191 | 221.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.195 | 156.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.201 | 271.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 62 | 62 | 0 | 0 | 0 |
62 | 211 | 62 | 0 | 0 | 0 |
62 | 62 | 211 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.3 | -1.3 | 0 | 0 | 0 |
-1.3 | 5.5 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 16.2 | 0 | 0 |
0 | 0 | 0 | 0 | 16.2 | 0 |
0 | 0 | 0 | 0 | 0 | 16.2 |
Shear Modulus GV67 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.25 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 1.15920 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.15920 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.15920 |
Piezoelectric Modulus ‖eij‖max1.15920 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.77 | 0.00 | 0.00 |
0.00 | 16.77 | 0.00 |
0.00 | 0.00 | 16.77 |
Dielectric Tensor εij (total) |
||
---|---|---|
49.68 | 0.00 | 0.00 |
0.00 | 49.68 | 0.00 |
0.00 | 0.00 | 49.68 |
Polycrystalline dielectric constant
εpoly∞
16.77
|
Polycrystalline dielectric constant
εpoly
49.68
|
Refractive Index n4.10 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tm2MnS4 (mp-674783) | 0.5542 | 0.441 | 3 |
Gd2CdS4 (mp-677075) | 0.5706 | 0.077 | 3 |
Tb2CdS4 (mp-34376) | 0.5735 | 0.100 | 3 |
Gd2MgS4 (mp-38771) | 0.5775 | 0.110 | 3 |
Tm2MgS4 (mp-34116) | 0.5092 | 0.096 | 3 |
La4Rh3 (mp-626) | 0.2169 | 0.000 | 2 |
Pr4Ge3 (mp-570606) | 0.5705 | 0.000 | 2 |
Hf3N4 (mp-11660) | 0.6245 | 0.069 | 2 |
Pr4As3 (mp-2365) | 0.6017 | 0.020 | 2 |
Eu4As3 (mp-20995) | 0.6648 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv C |
Final Energy/Atom-8.0584 eV |
Corrected Energy-112.8175 eV
-112.8175 eV = -112.8175 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)