material

TlCuCl3

ID:

mp-998147

DOI:

10.17188/1317267


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
-1.046 eV

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

Energy Above Hull / Atom
0.010 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
5.39 g/cm3

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

Decomposes To
CuCl2 + TlCl
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
Pm3m [221]
Hall
-P 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%)

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]
GaSe (mp-1943) <0 0 1> <1 1 1> 0.000 164.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.000 287.2
InP (mp-20351) <1 1 0> <1 1 0> 0.001 100.5
C (mp-66) <1 1 1> <1 1 1> 0.001 287.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 164.1
C (mp-48) <0 0 1> <1 1 1> 0.005 164.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.006 301.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.008 213.2
Al (mp-134) <1 0 0> <1 0 0> 0.008 213.2
Cu (mp-30) <1 0 0> <1 0 0> 0.012 118.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.020 164.1
CdS (mp-672) <1 1 0> <1 1 0> 0.022 100.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.022 189.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.026 213.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.028 189.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.030 118.4
Si (mp-149) <1 0 0> <1 0 0> 0.033 118.4
CdS (mp-672) <1 0 1> <1 0 0> 0.033 355.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.034 284.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.034 301.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.036 123.1
C (mp-66) <1 1 0> <1 1 0> 0.039 201.0
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.041 328.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.041 213.2
Mg (mp-153) <1 0 0> <1 0 0> 0.044 284.2
BN (mp-984) <0 0 1> <1 0 0> 0.045 189.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.048 94.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.048 287.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.049 268.0
Cu (mp-30) <1 1 0> <1 1 0> 0.050 201.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.050 213.2
GaN (mp-804) <1 0 0> <1 0 0> 0.051 284.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.052 123.1
GaN (mp-804) <0 0 1> <1 1 0> 0.053 134.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.053 123.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.055 268.0
InP (mp-20351) <1 0 0> <1 1 1> 0.057 287.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.058 287.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.058 189.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.063 189.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.066 268.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.066 355.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.068 100.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.069 134.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.071 335.0
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.075 287.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.075 213.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.077 301.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.082 307.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.087 123.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
59 30 30 0 0 0
30 59 30 0 0 0
30 30 59 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
25.6 -8.5 -8.5 0 0 0
-8.5 25.6 -8.5 0 0 0
-8.5 -8.5 25.6 0 0 0
0 0 0 50.7 0 0
0 0 0 0 50.7 0
0 0 0 0 0 50.7
Shear Modulus GV
18 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Tl_d Cu_pv Cl
Final Energy/Atom
-3.0913 eV
Corrected Energy
-15.4564 eV
-15.4564 eV = -15.4564 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)