Final Magnetic Moment0.001 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-1.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi5Se4 + Ti3Se4 |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 0.002 | 125.5 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 0.005 | 271.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 0.005 | 94.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 0.014 | 282.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 0.017 | 94.1 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.021 | 112.9 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.021 | 271.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.022 | 304.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.029 | 139.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.030 | 293.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.037 | 92.1 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 0.039 | 203.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 0.047 | 282.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.048 | 324.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 0.056 | 138.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.060 | 135.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.063 | 225.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.064 | 243.5 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 0.065 | 251.0 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.072 | 203.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.074 | 81.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.079 | 174.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.086 | 108.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.091 | 325.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 0.094 | 345.1 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.095 | 108.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.099 | 283.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.103 | 121.8 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.105 | 139.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.106 | 108.9 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.107 | 81.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.113 | 108.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.115 | 108.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.115 | 202.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 0.130 | 203.2 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.131 | 65.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 1> | 0.133 | 282.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.135 | 125.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.139 | 158.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.143 | 108.9 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.143 | 232.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 0.155 | 225.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.159 | 338.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.161 | 304.9 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.168 | 338.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.169 | 248.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.170 | 324.7 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 0.171 | 345.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.172 | 276.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.179 | 196.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 94 | 56 | 0 | 0 | 0 |
94 | 166 | 79 | 0 | 0 | 0 |
56 | 79 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 58 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9 | -4.7 | -0.8 | 0 | 0 | 0 |
-4.7 | 10.3 | -3.5 | 0 | 0 | 0 |
-0.8 | -3.5 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 9.9 | 0 | 0 |
0 | 0 | 0 | 0 | 17.3 | 0 |
0 | 0 | 0 | 0 | 0 | 12.5 |
Shear Modulus GV65 GPa |
Bulk Modulus KV106 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy0.80 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCoS2 (mp-753946) | 0.5767 | 0.003 | 3 |
LiFeS2 (mp-756094) | 0.6402 | 0.110 | 3 |
LiMoS2 (mp-30248) | 0.6428 | 0.023 | 3 |
LiNiS2 (mp-754727) | 0.6393 | 0.091 | 3 |
NiMoP2 (mp-10208) | 0.6635 | 0.000 | 3 |
GeRh (mp-22239) | 0.4287 | 0.000 | 2 |
ZrTe (mp-568865) | 0.2399 | 0.024 | 2 |
FeP (mp-1005) | 0.4225 | 0.000 | 2 |
VS (mp-1868) | 0.2550 | 0.063 | 2 |
AsRu (mp-15650) | 0.3755 | 0.036 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Se |
Final Energy/Atom-6.8094 eV |
Corrected Energy-54.4748 eV
-54.4748 eV = -54.4748 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)