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-0.745 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlTlSe2 |
Band Gap0.917 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 |
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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 159.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 68.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 259.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 319.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 259.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 273.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 265.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 300.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 173.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 300.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 68.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 203.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 300.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 273.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 68.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 265.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 75.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 212.7 |
GaSe (mp-1943) | <1 1 1> | <1 1 0> | 225.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 212.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 300.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 225.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 300.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 225.6 |
Al (mp-134) | <1 1 1> | <1 1 0> | 225.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 106.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 136.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 204.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 265.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 159.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 273.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 319.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 259.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 300.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 212.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 319.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 212.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 75.2 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 225.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 319.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 300.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 300.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 225.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 259.6 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 75.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 273.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 12 | 12 | 0 | 0 | 0 |
12 | 37 | 15 | 0 | 0 | 0 |
12 | 15 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.5 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 33.5 | -13.2 | 0 | 0 | 0 |
-2.8 | -13.2 | 33.5 | 0 | 0 | 0 |
0 | 0 | 0 | 104.3 | 0 | 0 |
0 | 0 | 0 | 0 | 86.1 | 0 |
0 | 0 | 0 | 0 | 0 | 86.1 |
Shear Modulus GV15 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.55 | 0.00 | 0.00 |
0.00 | 8.16 | -0.00 |
0.00 | -0.00 | 8.16 |
Dielectric Tensor εij (total) |
||
---|---|---|
131.97 | 0.00 | 0.00 |
0.00 | 26.14 | -0.00 |
0.00 | -0.00 | 26.14 |
Polycrystalline dielectric constant
εpoly∞
8.29
|
Polycrystalline dielectric constant
εpoly
61.41
|
Refractive Index n2.88 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGaSe2 (mp-9580) | 0.0768 | 0.016 | 3 |
KAlTe2 (mp-10165) | 0.1346 | 0.008 | 3 |
TlGaTe2 (mp-3785) | 0.2240 | 0.000 | 3 |
NaAlSe2 (mp-10166) | 0.2621 | 0.015 | 3 |
InGaSe2 (mp-1095059) | 0.1173 | 0.063 | 3 |
MnTl2SnTe4 (mp-569859) | 0.3862 | 0.000 | 4 |
Tl2CdSnTe4 (mp-570076) | 0.4581 | 0.009 | 4 |
K2CdSnSe4 (mp-1079645) | 0.4434 | 0.000 | 4 |
Rb2SnHgTe4 (mp-1080691) | 0.3619 | 0.000 | 4 |
MnTl2GeTe4 (mp-638590) | 0.3583 | 0.005 | 4 |
TlSe (mp-1836) | 0.4152 | 0.000 | 2 |
TlS (mp-322) | 0.4002 | 0.051 | 2 |
InTe (mp-20320) | 0.4694 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Tl_d Se |
Final Energy/Atom-4.0197 eV |
Corrected Energy-32.1574 eV
-32.1574 eV = -32.1574 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)