Final Magnetic Moment1.977 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.224 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density7.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo9Se8 + Tl5Se3 + Co |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <0 0 1> | <0 0 1> | 74.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 343.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 134.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 164.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 74.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 223.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 194.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 223.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 74.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 210.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 194.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 44.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 313.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 343.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 148.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 223.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 134.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 74.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 273.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 253.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 224.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 343.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 148.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 134.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 223.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 273.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 273.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 210.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 273.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 134.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 194.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 239.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 218.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 343.5 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 253.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 210.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 44.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 134.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 223.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 224.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 36 | 33 | 0 | 0 | 0 |
36 | 93 | 33 | 0 | 0 | 0 |
33 | 33 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | -3 | -7.5 | 0 | 0 | 0 |
-3 | 14.6 | -7.5 | 0 | 0 | 0 |
-7.5 | -7.5 | 29.1 | 0 | 0 | 0 |
0 | 0 | 0 | 67.6 | 0 | 0 |
0 | 0 | 0 | 0 | 67.6 | 0 |
0 | 0 | 0 | 0 | 0 | 27.7 |
Shear Modulus GV22 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy0.95 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K(CoAs)2 (mp-569408) | 0.1265 | 0.000 | 3 |
Rb(CoSe)2 (mp-570091) | 0.1252 | 0.023 | 3 |
Tl(CoS)2 (mp-554513) | 0.1873 | 0.053 | 3 |
K(FeS)2 (mp-1070151) | 0.1768 | 0.000 | 3 |
Tl(NiSe)2 (mp-4354) | 0.1793 | 0.022 | 3 |
CeFeAsO (mp-605060) | 0.6908 | 0.998 | 4 |
KLiZnS2 (mp-774907) | 0.3748 | 0.000 | 4 |
KLiMnS2 (mp-753940) | 0.4663 | 0.000 | 4 |
BiPbClO2 (mp-23084) | 0.5981 | 0.000 | 4 |
CaFeAsF (mp-1079859) | 0.6947 | 0.167 | 4 |
Bi3O2 (mp-1022722) | 0.3280 | 0.125 | 2 |
Ce8Fe8As8O7F (mp-705511) | 0.7313 | 0.099 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Co Se |
Final Energy/Atom-4.9381 eV |
Corrected Energy-25.6345 eV
Uncorrected energy = -24.6905 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -25.6345 eV
|
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)