material

TlCuSe2

ID:

mp-14090

DOI:

10.17188/1189950


Tags: Copper(I) thallium(III) selenide

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
-0.235 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
6.64 g/cm3

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

Decomposes To
Stable
Band Gap
0.010 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 28743 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 283.7
InP (mp-20351) <1 0 0> <0 0 1> 0.000 35.5
C (mp-66) <1 0 0> <0 0 1> 0.000 319.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.001 101.1
Ni (mp-23) <1 0 0> <0 0 1> 0.003 319.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.006 248.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.013 319.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.014 177.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.015 319.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.022 177.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.025 177.3
InP (mp-20351) <1 1 0> <1 1 0> 0.027 101.1
Cu (mp-30) <1 1 0> <1 1 0> 0.029 202.2
WS2 (mp-224) <1 0 0> <1 0 1> 0.029 319.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.031 177.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.040 319.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.043 101.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.045 319.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.065 248.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.070 354.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.070 354.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.073 212.7
GaN (mp-804) <1 0 1> <0 0 1> 0.076 212.7
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.083 239.4
CdS (mp-672) <0 0 1> <0 0 1> 0.085 248.2
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.085 319.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.088 283.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.101 101.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.113 141.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.114 35.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.115 283.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.134 177.3
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.139 248.2
Au (mp-81) <1 0 0> <0 0 1> 0.146 35.5
ZnO (mp-2133) <1 1 1> <0 0 1> 0.147 283.7
BN (mp-984) <1 0 0> <1 0 0> 0.148 286.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.168 319.2
GaSe (mp-1943) <1 1 0> <1 0 1> 0.174 239.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.174 101.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.185 70.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.194 70.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.204 35.5
GaN (mp-804) <1 1 0> <0 0 1> 0.205 319.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.207 71.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.218 79.8
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.224 202.2
Ag (mp-124) <1 1 1> <0 0 1> 0.229 177.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.235 177.3
Ag (mp-124) <1 0 0> <0 0 1> 0.237 35.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.237 214.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
61 41 40 0 0 0
41 61 40 0 0 0
40 40 57 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
35.5 -14.1 -14.9 0 0 0
-14.1 35.5 -14.9 0 0 0
-14.9 -14.9 38.3 0 0 0
0 0 0 38.8 0 0
0 0 0 0 38.8 0
0 0 0 0 0 38.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.04900 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04900 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.01781
Piezoelectric Modulus ‖eijmax
0.04900 C/m2
Crystallographic Direction vmax
-1.00000
-1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.00 -0.00 0.00
-0.00 1.00 0.00
0.00 0.00 1.00
Dielectric Tensor εij (total)
1.95 -0.00 0.00
-0.00 1.95 0.00
0.00 0.00 2.60
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.00
Polycrystalline dielectric constant εpoly
(total)
2.16
Refractive Index n
1.00
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSnP2 (mp-1009086) 0.0884 0.018 3
BeSnAs2 (mp-1009084) 0.1030 0.000 3
BeCN2 (mp-15703) 0.1553 0.004 3
SiHgP2 (mp-1079714) 0.1420 0.042 3
TlCuS2 (mp-14089) 0.0273 0.002 3
CdCu2SnTe4 (mp-1091413) 0.2293 0.012 4
Cu2SnHgS4 (mp-1025467) 0.2428 0.000 4
ZnAg2SnS4 (mp-1079889) 0.2402 0.000 4
Cu2SnHgTe4 (mp-1079012) 0.2197 0.004 4
Cu2SnHgSe4 (mp-16566) 0.2252 0.000 4
ZnP2 (mp-11025) 0.2446 0.000 2
BC5 (mp-1077743) 0.2305 0.265 2
BC7 (mp-1078935) 0.2295 0.208 2
BC5 (mp-1077125) 0.2114 0.241 2
BC7 (mp-1079046) 0.2432 0.240 2
Sn (mp-949028) 0.3660 0.012 1
Si (mp-971662) 0.3659 0.062 1
C (mp-1078845) 0.3968 0.266 1
C (mp-1080826) 0.4386 0.299 1
Ge (mp-1091415) 0.4410 0.008 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: Tl_d Cu_pv Se
Final Energy/Atom
-3.5979 eV
Corrected Energy
-30.6713 eV
Uncorrected energy = -28.7833 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -30.6713 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28743
Submitted by
User remarks:
  • Copper(I) thallium(III) selenide

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)