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-0.936 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.283 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 MauguinFm3m [225] |
Hall-F 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 304.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 279.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 228.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 304.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 228.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 279.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 268.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 228.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 279.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 268.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 215.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 228.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 268.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 268.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 268.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 268.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 228.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 279.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 279.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 152.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 215.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 93.1 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 215.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 228.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 228.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 322.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 152.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 268.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 268.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 228.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 228.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 268.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 268.9 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 304.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 268.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 228.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 93.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 215.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 228.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 268.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 322.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 0 | 0 | 0 | 0 | 0 |
0 | 30 | 0 | 0 | 0 | 0 |
0 | 0 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.6 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 33.6 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 33.6 | 0 | 0 | 0 |
0 | 0 | 0 | 69.1 | 0 | 0 |
0 | 0 | 0 | 0 | 69.1 | 0 |
0 | 0 | 0 | 0 | 0 | 69.1 |
Shear Modulus GV15 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR10 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.02 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.32 | -0.00 | 0.00 |
-0.00 | 4.32 | 0.00 |
0.00 | 0.00 | 4.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.89 | -0.00 | 0.00 |
-0.00 | 7.88 | 0.00 |
0.00 | 0.00 | 7.88 |
Polycrystalline dielectric constant
εpoly∞
4.32
|
Polycrystalline dielectric constant
εpoly
7.88
|
Refractive Index n2.08 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.858 | 32.934 | 1.072 | 5.755 | |||
pack_evans_james | -2.858 | 32.935 | 0.119 | 3.257 | |||
vinet | -2.859 | 32.920 | 1.090 | 4.948 | |||
tait | -2.859 | 32.914 | 0.120 | 5.379 | |||
birch_euler | -2.859 | 32.932 | 0.134 | 0.259 | |||
pourier_tarantola | -2.859 | 32.919 | 0.021 | 2.271 | |||
birch_lagrange | -2.861 | 32.952 | 0.076 | 5.886 | |||
murnaghan | -2.858 | 32.961 | 0.116 | 3.154 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaTaB (mp-631570) | 0.0000 | 2.053 | 3 |
CrIrRu (mp-631404) | 0.0000 | 0.739 | 3 |
KMnRu (mp-631254) | 0.0000 | 1.543 | 3 |
LiCuO (mp-1009014) | 0.0000 | 0.401 | 3 |
NdBiPd (mp-1008858) | 0.0000 | 0.000 | 3 |
YMn2 (mp-1062072) | 0.0000 | 0.753 | 2 |
Li2N (mp-1062345) | 0.0000 | 0.244 | 2 |
ThH2 (mp-1008734) | 0.0000 | 0.010 | 2 |
TiO2 (mp-1008677) | 0.0000 | 0.302 | 2 |
RuO2 (mp-1008785) | 0.0000 | 0.188 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Te |
Final Energy/Atom-2.8583 eV |
Corrected Energy-8.5749 eV
-8.5749 eV = -8.5749 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)