material

TlCuF3

ID:

mp-554973

DOI:

10.17188/1268284


Tags: Thallium trifluorocuprate High pressure experimental phase

Material Details

Final Magnetic Moment
-1.001 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.911 eV

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

Energy Above Hull / Atom
< 0.001 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
7.47 g/cm3

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

Decomposes To
Tl2CuF4 + CuF2
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
We have not yet calculated a detailed bandstructure for this material

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]
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 210.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 120.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 86.7
Ag (mp-124) <1 0 0> <1 0 0> 0.001 17.3
Ag (mp-124) <1 1 0> <1 1 0> 0.001 24.5
Ag (mp-124) <1 1 1> <1 1 1> 0.001 30.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.002 210.3
Au (mp-81) <1 0 0> <1 0 0> 0.003 17.3
Au (mp-81) <1 1 0> <1 1 0> 0.003 24.5
Au (mp-81) <1 1 1> <1 1 1> 0.003 30.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.010 98.1
Cu (mp-30) <1 1 0> <1 1 0> 0.010 73.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.010 121.4
Cu (mp-30) <1 1 1> <1 1 1> 0.010 90.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.011 86.7
C (mp-48) <1 0 1> <1 1 0> 0.013 318.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.014 156.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.014 220.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.016 156.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.018 138.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.021 260.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.022 220.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.023 86.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.023 225.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.025 225.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.026 156.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.028 220.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.032 260.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.035 156.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.036 156.1
Mg (mp-153) <1 0 1> <1 0 0> 0.036 208.1
CdS (mp-672) <0 0 1> <1 0 0> 0.039 121.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.039 210.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 156.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.041 220.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.043 156.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.045 220.8
CdS (mp-672) <1 0 0> <1 0 0> 0.048 86.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.049 220.8
GaN (mp-804) <1 1 1> <1 0 0> 0.049 277.5
Al (mp-134) <1 1 1> <1 0 0> 0.050 312.2
Te2W (mp-22693) <1 1 0> <1 1 0> 0.052 220.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.053 277.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.058 86.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.059 220.8
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.060 196.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.063 190.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.063 120.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.066 312.2
BN (mp-984) <0 0 1> <1 1 1> 0.066 210.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 56 56 0 -0 0
56 88 56 0 0 -0
56 56 88 -0 0 0
0 0 -0 31 0 0
-0 0 0 0 31 0
0 -0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
22.1 -8.6 -8.6 0 0 0
-8.6 22.1 -8.6 0 0 0
-8.6 -8.6 22.1 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Shear Modulus GV
25 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2GaSbO6 (mp-6065) 0.0411 0.039 4
YbBa2SbO6 (mp-14223) 0.0411 1.748 4
Ba2YSbO6 (mp-14226) 0.0411 2.084 4
Cs2LiYCl6 (mp-567652) 0.0411 0.000 4
Cs2LiTlF6 (mp-989562) 0.0409 0.000 4
La2O3 (mp-33032) 0.0411 0.900 2
Ca3N2 (mp-1013524) 0.0411 0.511 2
Ba3Bi2 (mp-1013736) 0.0411 0.388 2
Fe4P (mp-20885) 0.0401 0.697 2
Nd2O3 (mp-33029) 0.0411 0.930 2
AlCuO3 (mvc-15239) 0.0149 1.279 3
AlMoO3 (mvc-10882) 0.0290 1.206 3
SnPd3C (mp-1018636) 0.0040 0.533 3
GaPt3C (mp-1017563) 0.0007 0.709 3
SrRuO3 (mp-4346) 0.0089 0.042 3
SrLaNbZnO6 (mp-41918) 0.0502 0.126 5
BaLaMgBiO6 (mp-41414) 0.0458 0.095 5
BaCaLaBiO6 (mp-39886) 0.0718 0.154 5
BaLaTaZnO6 (mp-42054) 0.0658 0.111 5
BaLaMgTaO6 (mp-40251) 0.0535 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6784 0.059 6
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 Cu_pv F
Final Energy/Atom
-4.0562 eV
Corrected Energy
-20.2811 eV
-20.2811 eV = -20.2811 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43457
Submitted by
User remarks:
  • Thallium trifluorocuprate
  • High pressure experimental phase

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)