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 OrderingUnknown |
Formation Energy / Atom-2.448 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.570 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 275.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 196.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 275.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 196.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 275.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 275.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 196.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 275.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 196.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 118.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 257.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 245.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 196.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 196.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 118.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 314.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 122.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 275.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 196.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 118.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 354.2 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 122.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 118.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 245.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 275.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 157.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 196.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 275.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 118.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 314.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 314.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 122.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 196.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 157.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 157.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 275.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 196.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 275.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 275.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 354.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 63 | 56 | -3 | -0 | 0 |
63 | 118 | 56 | 3 | 0 | 0 |
56 | 56 | 110 | -0 | -0 | 0 |
-3 | 3 | -0 | 37 | 0 | 0 |
-0 | 0 | -0 | 0 | 37 | -3 |
0 | 0 | 0 | 0 | -3 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.2 | -5.3 | -4 | 1.6 | 0 | 0 |
-5.3 | 13.2 | -4 | -1.6 | 0 | 0 |
-4 | -4 | 13.1 | 0 | 0 | 0 |
1.6 | -1.6 | 0 | 27.1 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 3.2 |
0 | 0 | 0 | 0 | 3.2 | 37 |
Shear Modulus GV32 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR77 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2FeWO6 (mvc-5956) | 0.4247 | 0.003 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3883 | 0.062 | 4 |
Li3Ni5OF11 (mp-766724) | 0.4108 | 0.058 | 4 |
Li2Ni4OF8 (mp-766659) | 0.3680 | 0.078 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.4250 | 0.090 | 4 |
Ag2F3 (mp-861945) | 0.0820 | 0.005 | 2 |
Cr2O3 (mp-19399) | 0.0471 | 0.000 | 2 |
Rh2O3 (mp-542734) | 0.0521 | 0.028 | 2 |
Tm2S3 (mp-14787) | 0.0279 | 0.020 | 2 |
Ho2S3 (mp-978093) | 0.0646 | 0.012 | 2 |
VCrO3 (mp-769640) | 0.0933 | 0.007 | 3 |
VCrO3 (mp-770779) | 0.0816 | 0.006 | 3 |
VCrO3 (mp-770849) | 0.0878 | 0.008 | 3 |
VCrO3 (mp-770843) | 0.0802 | 0.008 | 3 |
VCrO3 (mp-775827) | 0.0864 | 0.009 | 3 |
LaMgFeAgO6 (mvc-8987) | 0.6602 | 0.081 | 5 |
LaZnFeAgO6 (mvc-9045) | 0.7169 | 0.102 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6266 | 0.075 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7243 | 0.080 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.7171 | 0.103 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: S Lu_3 |
Final Energy/Atom-6.3373 eV |
Corrected Energy-67.3537 eV
-67.3537 eV = -63.3729 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)
|
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)