material

KTl2Bi

ID:

mp-866169

DOI:

10.17188/1311423


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.201 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
7.96 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.002 67.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.003 94.7
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.003 116.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 67.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 94.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.004 116.0
GaN (mp-804) <0 0 1> <1 1 1> 0.005 116.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.005 267.9
Si (mp-149) <1 0 0> <1 0 0> 0.006 267.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.013 133.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.013 284.1
Ge (mp-32) <1 0 0> <1 0 0> 0.017 67.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.017 284.1
Ge (mp-32) <1 1 0> <1 1 0> 0.018 94.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.031 284.1
Ni (mp-23) <1 1 0> <1 1 0> 0.031 189.4
Mg (mp-153) <1 0 0> <1 1 0> 0.034 284.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.039 67.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.042 94.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.042 267.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.044 133.9
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.046 284.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.051 200.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.056 189.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.058 67.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.062 94.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.066 189.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.069 267.9
Mg (mp-153) <1 1 1> <1 0 0> 0.069 267.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.089 267.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.098 94.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.099 200.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.104 94.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.112 133.9
InP (mp-20351) <1 1 0> <1 0 0> 0.112 200.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.114 133.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.117 189.4
CdS (mp-672) <1 0 0> <1 1 0> 0.123 284.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.126 267.9
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.137 189.4
AlN (mp-661) <1 0 1> <1 0 0> 0.140 200.9
BN (mp-984) <1 0 1> <1 0 0> 0.149 267.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.155 267.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.156 267.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.162 133.9
InP (mp-20351) <1 0 0> <1 1 0> 0.168 284.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.170 133.9
GaN (mp-804) <1 1 1> <1 0 0> 0.181 267.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.186 94.7
CdS (mp-672) <1 1 1> <1 0 0> 0.196 267.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 21 21 0 0 0
21 27 21 0 0 0
21 21 27 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
115.3 -50.3 -50.3 0 0 0
-50.3 115.3 -50.3 0 0 0
-50.3 -50.3 115.3 0 0 0
0 0 0 108.1 0 0
0 0 0 0 108.1 0
0 0 0 0 0 108.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
23 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
1.67
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: K_sv Tl_d Bi
Final Energy/Atom
-2.6299 eV
Corrected Energy
-10.5195 eV
-10.5195 eV = -10.5195 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)