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-0.425 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. |
Density7.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.479 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 288.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 324.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 216.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 306.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 108.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 250.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 312.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 252.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 324.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 324.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 62.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 288.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 250.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 62.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 204.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 250.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 204.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 312.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 180.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 180.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 180.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 36.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 51.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 180.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 361.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 288.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 108.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 255.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 252.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 204.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 250.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 306.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 216.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 187.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 180.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 288.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 204.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
306 | 54 | 54 | 0 | 0 | 0 |
54 | 306 | 54 | 0 | 0 | 0 |
54 | 54 | 306 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 3.5 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV95 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.58 | 0.00 | 0.00 |
0.00 | 19.58 | 0.00 |
0.00 | 0.00 | 19.58 |
Dielectric Tensor εij (total) |
||
---|---|---|
25.71 | 0.00 | 0.00 |
0.00 | 25.71 | 0.00 |
0.00 | 0.00 | 25.71 |
Polycrystalline dielectric constant
εpoly∞
19.58
|
Polycrystalline dielectric constant
εpoly
25.71
|
Refractive Index n4.43 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoAsS (mp-16363) | 0.1313 | 0.004 | 3 |
CoAsS (mp-4627) | 0.1369 | 0.001 | 3 |
NiAsSe (mp-10846) | 0.1161 | 0.000 | 3 |
SbIrSe (mp-1095507) | 0.1214 | 0.000 | 3 |
SbPdSe (mp-4368) | 0.1173 | 0.000 | 3 |
Li2VSi3O8 (mp-767616) | 0.6030 | 0.092 | 4 |
Li2Co3SnO8 (mp-765424) | 0.6056 | 0.203 | 4 |
Li2Si3NiO8 (mp-767953) | 0.6067 | 0.076 | 4 |
Li2Ni3SnO8 (mp-775515) | 0.6083 | 0.044 | 4 |
CuAsPtS2 (mp-1078511) | 0.5691 | 0.000 | 4 |
RhSe2 (mp-983) | 0.0285 | 0.034 | 2 |
OsSe2 (mp-2480) | 0.0399 | 0.000 | 2 |
NiSe2 (mp-20901) | 0.0584 | 0.014 | 2 |
MnS2 (mp-870682) | 0.0422 | 0.204 | 2 |
NiAs2 (mp-21873) | 0.0650 | 0.018 | 2 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7386 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7271 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv Se |
Final Energy/Atom-5.8467 eV |
Corrected Energy-70.1604 eV
-70.1604 eV = -70.1604 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)