material

TlCoW

ID:

mp-631428

DOI:

10.17188/1279145


Material Details

Final Magnetic Moment
-0.001 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
1.330 eV

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

Energy Above Hull / Atom
1.366 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
12.60 g/cm3

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

Decomposes To
Co3W + Tl + W
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 152.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 161.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 198.3
GaAs (mp-2534) <1 0 0> <1 0 0> 305.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 38.2
GaN (mp-804) <0 0 1> <1 0 0> 190.8
AlN (mp-661) <0 0 1> <1 1 1> 264.4
AlN (mp-661) <1 0 0> <1 0 0> 190.8
AlN (mp-661) <1 0 1> <1 0 0> 343.5
GaN (mp-804) <1 0 0> <1 0 0> 190.8
GaN (mp-804) <1 0 1> <1 1 0> 269.8
GaN (mp-804) <1 1 1> <1 0 0> 152.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 305.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 54.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 66.1
GaN (mp-804) <1 1 0> <1 1 0> 323.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 66.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 267.1
KCl (mp-23193) <1 0 0> <1 0 0> 343.5
InAs (mp-20305) <1 0 0> <1 0 0> 38.2
InAs (mp-20305) <1 1 1> <1 1 1> 66.1
CdS (mp-672) <0 0 1> <1 1 1> 198.3
LiF (mp-1138) <1 1 0> <1 1 0> 215.9
LiF (mp-1138) <1 1 1> <1 1 1> 198.3
Te2W (mp-22693) <0 0 1> <1 1 0> 107.9
Te2W (mp-22693) <0 1 0> <1 1 1> 264.4
InAs (mp-20305) <1 1 0> <1 1 0> 54.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 305.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 198.3
LiF (mp-1138) <1 0 0> <1 0 0> 152.6
Te2Mo (mp-602) <1 1 0> <1 0 0> 190.8
Ag (mp-124) <1 0 0> <1 0 0> 152.6
Ag (mp-124) <1 1 0> <1 1 0> 215.9
Te2W (mp-22693) <1 0 0> <1 0 0> 190.8
Te2W (mp-22693) <1 0 1> <1 0 0> 190.8
TePb (mp-19717) <1 0 0> <1 0 0> 343.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 267.1
Te2Mo (mp-602) <1 0 0> <1 1 1> 264.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 190.8
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 267.1
BN (mp-984) <0 0 1> <1 1 0> 269.8
BN (mp-984) <1 1 1> <1 0 0> 267.1
Ag (mp-124) <1 1 1> <1 1 1> 264.4
GaSe (mp-1943) <0 0 1> <1 1 1> 264.4
BN (mp-984) <1 0 1> <1 0 0> 305.3
BN (mp-984) <1 1 0> <1 1 1> 66.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 198.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 305.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 229.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 198.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 163 163 0 0 0
163 134 163 0 0 0
163 163 134 0 0 0
0 0 0 -76 0 0
0 0 0 0 -76 0
0 0 0 0 0 -76
Compliance Tensor Sij (10-12Pa-1)
-22 12.1 12.1 0 0 0
12.1 -22 12.1 0 0 0
12.1 12.1 -22 0 0 0
0 0 0 -13.2 0 0
0 0 0 0 -13.2 0
0 0 0 0 0 -13.2
Shear Modulus GV
-51 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
-28 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
-40 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
4.04
Poisson's Ratio
0.64

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UC2 (mp-1008642) 0.0000 0.647 2
Ti2Ge (mp-1008727) 0.0000 0.850 2
Ca2Pb (mp-1009756) 0.0000 0.039 2
Ca2Ge (mp-1009755) 0.0000 0.017 2
Ca2Si (mp-1009733) 0.0000 0.014 2
CaReBi (mp-631458) 0.0000 1.264 3
SnRuW (mp-631387) 0.0000 0.713 3
TeRuSe (mp-631381) 0.0000 1.310 3
ZrBeCd (mp-631509) 0.0000 0.947 3
InReGe (mp-631303) 0.0000 0.655 3
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: Tl_d Co W_pv
Final Energy/Atom
-6.1486 eV
Corrected Energy
-18.4457 eV
-18.4457 eV = -18.4457 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)