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
NM
Formation Energy / Atom
-0.197 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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr2InAg (mp-978100) 0.0000 0.007 3
NdZnAu2 (mp-977576) 0.0000 0.028 3
Sm2TlAg (mp-972536) 0.0000 0.000 3
Pr2CuIr (mp-861499) 0.0000 0.062 3
HfGaRh2 (mp-865019) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SbPt3 (mp-973353) 0.0000 0.123 2
Mn3Al (mp-973149) 0.0000 0.069 2
NdAu3 (mp-975073) 0.0000 0.043 2
ReSn3 (mp-974545) 0.0000 0.743 2
Ti3Os (mp-865899) 0.0000 0.011 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Tl_d Bi
Final Energy/Atom
-2.6289 eV
Corrected Energy
-10.5155 eV
-10.5155 eV = -10.5155 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)