Final Magnetic Moment0.025 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-1.755 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi7Cl16 + Ti |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.000 | 172.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 204.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.001 | 216.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.002 | 172.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.002 | 216.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.002 | 211.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.003 | 204.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.004 | 204.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.004 | 144.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.005 | 216.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.005 | 216.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.005 | 72.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 0.005 | 301.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.006 | 172.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 0.008 | 301.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.009 | 290.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.009 | 52.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.010 | 150.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.011 | 144.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.011 | 250.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.011 | 237.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.011 | 290.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.011 | 75.4 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.011 | 237.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.012 | 75.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.013 | 290.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.013 | 215.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.013 | 125.1 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.014 | 192.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.014 | 184.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.014 | 312.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.014 | 269.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.015 | 75.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.015 | 120.3 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.015 | 215.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.016 | 75.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.017 | 290.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.017 | 216.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 0.020 | 158.2 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.020 | 208.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.020 | 204.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.022 | 204.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.023 | 290.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.024 | 204.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.024 | 183.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.024 | 355.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.025 | 158.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.025 | 105.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.025 | 158.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 0.025 | 105.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 3 | 1 | 1 | 0 | 0 |
3 | 36 | 1 | -1 | 0 | 0 |
1 | 1 | 3 | 0 | 0 | 0 |
1 | -1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 1 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.2 | -4.4 | -7.7 | -106.3 | 0 | 0 |
-4.4 | 30.2 | -7.7 | 106.3 | 0 | 0 |
-7.7 | -7.7 | 300.8 | 0 | 0 | 0 |
-106.3 | 106.3 | 0 | 5065.1 | 0 | 0 |
0 | 0 | 0 | 0 | 5065.1 | -212.6 |
0 | 0 | 0 | 0 | -212.6 | 69.3 |
Shear Modulus GV8 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR0 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy83.97 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2642 | 0.001 | 3 |
TiNbS4 (mp-34289) | 0.1918 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.1827 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.2449 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1537 | 0.000 | 3 |
LiV2OF5 (mp-765048) | 0.7238 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.7004 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6652 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.7180 | 0.077 | 4 |
NaLa6OsI12 (mp-569905) | 0.5537 | 0.000 | 4 |
GeI2 (mp-27922) | 0.1135 | 0.000 | 2 |
SiTe2 (mp-2755) | 0.0890 | 0.043 | 2 |
SnS2 (mp-1170) | 0.1254 | 0.000 | 2 |
TiS2 (mp-2156) | 0.0806 | 0.000 | 2 |
HfSe2 (mp-985831) | 0.1153 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Cl |
Final Energy/Atom-5.2230 eV |
Corrected Energy-15.6691 eV
-15.6691 eV = -15.6691 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)