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-0.662 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. |
Density6.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.120 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 297.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 165.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 347.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 347.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 49.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 99.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 347.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 347.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 248.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 347.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 347.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 347.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 198.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 198.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 148.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 148.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 248.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 198.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 148.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 165.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 347.2 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 347.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 198.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 198.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 165.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 172.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 347.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 198.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 198.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 347.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 347.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 248.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 148.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 248.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 248.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 198.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 347.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 347.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 347.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 347.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 21 | 11 | -2 | 0 | 0 |
21 | 68 | 11 | 2 | 0 | 0 |
11 | 11 | 22 | 0 | 0 | 0 |
-2 | 2 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | -2 |
0 | 0 | 0 | 0 | -2 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.4 | -4.5 | -6.7 | 7 | 0 | 0 |
-4.5 | 17.4 | -6.7 | -7 | 0 | 0 |
-6.7 | -6.7 | 52.6 | 0 | 0 | 0 |
7 | -7 | 0 | 180.5 | 0 | 0 |
0 | 0 | 0 | 0 | 180.5 | 14.1 |
0 | 0 | 0 | 0 | 14.1 | 43.9 |
Shear Modulus GV15 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy3.34 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
11.56 | -0.00 | -0.00 |
-0.00 | 11.56 | -0.00 |
-0.00 | -0.00 | 4.25 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.51 | -0.00 | -0.00 |
-0.00 | 14.51 | -0.00 |
-0.00 | -0.00 | 6.94 |
Polycrystalline dielectric constant
εpoly∞
9.12
|
Polycrystalline dielectric constant
εpoly
11.99
|
Refractive Index n3.02 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlPt2S3 (mp-9272) | 0.5325 | 0.000 | 3 |
Ca(CoS2)4 (mvc-62) | 0.6292 | 0.116 | 3 |
KPt2S3 (mp-30533) | 0.3175 | 0.000 | 3 |
RbPt2Se3 (mp-14797) | 0.2458 | 0.000 | 3 |
KPt2Se3 (mp-14796) | 0.4464 | 0.000 | 3 |
LiTiV3O8 (mp-782720) | 0.6859 | 0.139 | 4 |
LiMn3CrO8 (mp-780544) | 0.6854 | 0.056 | 4 |
Li2FeCo9O20 (mp-763473) | 0.6752 | 0.031 | 4 |
LiMn3NiO8 (mp-762829) | 0.6946 | 0.339 | 4 |
LiTi3VO8 (mp-768011) | 0.6937 | 0.096 | 4 |
Co15O28 (mp-769432) | 0.7132 | 0.024 | 2 |
Mn5O8 (mp-761290) | 0.7117 | 0.080 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Pt Se |
Final Energy/Atom-4.5827 eV |
Corrected Energy-57.8240 eV
Uncorrected energy = -54.9920 eV
Composition-based energy adjustment (-0.472 eV/atom x 6.0 atoms) = -2.8320 eV
Corrected energy = -57.8240 eV
|
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)