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-0.276 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. |
Density7.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.198 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 295.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 272.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 272.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 236.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 272.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 136.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 90.2 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 236.3 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 272.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 236.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 236.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 236.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 107.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 270.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 236.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 90.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.4 |
Si (mp-149) | <1 1 0> | <1 0 0> | 295.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 177.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 236.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 177.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 272.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 136.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 272.5 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 236.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 270.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 272.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 272.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 270.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 295.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 295.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 236.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 236.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 236.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 68.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 236.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 236.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 236.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 272.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 236.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 295.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 236.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 204.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 68.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 68.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 68.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 295.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 270.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 272.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 272.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 12 | 12 | 0 | 0 | 0 |
12 | 31 | 13 | 0 | 0 | 0 |
12 | 13 | 31 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.3 | -4.8 | -4.8 | 0 | 0 | 0 |
-4.8 | 40 | -14.9 | 0 | 0 | 0 |
-4.8 | -14.9 | 40 | 0 | 0 | 0 |
0 | 0 | 0 | 119.8 | 0 | 0 |
0 | 0 | 0 | 0 | 159.5 | 0 |
0 | 0 | 0 | 0 | 0 | 159.5 |
Shear Modulus GV10 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH22 GPa |
Elastic Anisotropy1.19 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnTl2GeTe4 (mp-638590) | 0.3791 | 0.005 | 4 |
MnTl2SnTe4 (mp-569859) | 0.3963 | 0.000 | 4 |
Tl2SnHgTe4 (mp-570051) | 0.3614 | 0.007 | 4 |
K2SnHgSe4 (mp-568968) | 0.4034 | 0.000 | 4 |
Tl2CdSnTe4 (mp-570076) | 0.3398 | 0.004 | 4 |
InTe (mp-20320) | 0.3110 | 0.013 | 2 |
TlS (mp-322) | 0.1948 | 0.050 | 2 |
NaInTe2 (mp-22483) | 0.1946 | 0.000 | 3 |
KInTe2 (mp-19851) | 0.1950 | 0.000 | 3 |
TlInSe2 (mp-568517) | 0.0970 | 0.333 | 3 |
Tl3In2Se5 (mp-686102) | 0.2218 | 0.001 | 3 |
Tl2In3Se5 (mp-685385) | 0.2295 | 0.016 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Se Tl_d |
Final Energy/Atom-3.2038 eV |
Corrected Energy-25.6301 eV
-25.6301 eV = -25.6301 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)