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-1.693 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiS2 |
Band Gap0.006 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 192.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.001 | 167.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.003 | 192.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.004 | 167.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.004 | 167.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.009 | 96.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.010 | 192.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.022 | 192.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.023 | 136.3 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.024 | 167.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.029 | 192.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.029 | 289.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.034 | 167.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.034 | 192.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.045 | 136.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.083 | 136.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.137 | 289.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.152 | 289.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.190 | 192.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.222 | 289.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.239 | 289.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.243 | 136.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.248 | 167.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.298 | 136.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.304 | 167.0 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.336 | 289.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.339 | 289.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.341 | 289.2 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.385 | 136.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.410 | 289.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.466 | 289.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.523 | 289.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.526 | 289.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.787 | 289.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
102 | 33 | 33 | 0 | 0 | 0 |
33 | 102 | 33 | 0 | 0 | 0 |
33 | 33 | 102 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.6 | -2.8 | -2.8 | -0.0 | 0.0 | 0.0 |
-2.8 | 11.6 | -2.8 | 0.0 | -0.0 | -0.0 |
-2.8 | -2.8 | 11.6 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 27.5 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 27.5 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 0.0 | 27.5 |
Shear Modulus GV36 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1932 | 0.001 | 3 |
CaPbI4 (mp-754540) | 0.1949 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2494 | 0.019 | 3 |
BiTeCl (mp-28944) | 0.1408 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.2563 | 0.000 | 3 |
SrLa6OsI12 (mp-567419) | 0.6219 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5200 | 0.000 | 4 |
LiCaNiF6 (mp-559584) | 0.7081 | 0.011 | 4 |
LiCaCoF6 (mp-555529) | 0.7069 | 0.000 | 4 |
LiCaNiF6 (mp-608204) | 0.6968 | 0.011 | 4 |
PbI2 (mp-640058) | 0.1227 | 0.004 | 2 |
PbI2 (mp-540789) | 0.1221 | 0.003 | 2 |
PbI2 (mp-22883) | 0.1255 | 0.001 | 2 |
PbI2 (mp-22893) | 0.1218 | 0.001 | 2 |
SnS2 (mp-1095397) | 0.0298 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv S |
Final Energy/Atom-6.6402 eV |
Corrected Energy-84.9900 eV
-84.9900 eV = -79.6823 eV (uncorrected energy) - 5.3077 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)