material

TlCu3Se2

ID:

mp-8800

DOI:

10.17188/1312722


Tags: Thallium tricopper(I) selenide Copper thallium selenide (3/1/2)

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
-0.181 eV

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

Energy Above Hull / Atom
0.027 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
7.66 g/cm3

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

Decomposes To
Tl(CuSe)2 + Cu
Band Gap
0.171 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 68524 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of 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]
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.003 273.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.004 238.9
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.006 312.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.008 238.9
C (mp-48) <1 1 1> <0 0 1> 0.010 237.2
C (mp-48) <1 0 1> <1 0 0> 0.016 341.3
Ni (mp-23) <1 1 1> <1 0 0> 0.018 170.6
AlN (mp-661) <1 1 1> <1 0 0> 0.020 170.6
AlN (mp-661) <1 0 1> <0 0 1> 0.021 177.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.025 156.4
Te2Mo (mp-602) <1 1 0> <1 0 -1> 0.030 285.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.032 307.1
C (mp-48) <0 0 1> <1 0 0> 0.040 170.6
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.041 285.0
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.046 312.7
WS2 (mp-224) <1 0 0> <1 1 -1> 0.047 134.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.048 312.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.049 273.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.052 273.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.054 273.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.063 307.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.064 307.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.065 136.5
C (mp-48) <1 0 0> <1 0 0> 0.067 136.5
C (mp-66) <1 1 0> <1 0 0> 0.073 273.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.073 238.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.074 238.9
LiTaO3 (mp-3666) <1 0 1> <1 0 -1> 0.079 228.0
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.081 296.5
CdS (mp-672) <1 1 0> <0 0 1> 0.081 296.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.082 307.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.082 307.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.083 312.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.085 307.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.086 307.1
C (mp-66) <1 0 0> <1 0 0> 0.088 238.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.090 307.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.090 136.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.092 307.1
Mg (mp-153) <0 0 1> <1 0 0> 0.094 238.9
Cu (mp-30) <1 0 0> <1 0 0> 0.095 238.9
BN (mp-984) <0 0 1> <1 0 0> 0.095 238.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.096 307.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.097 273.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.099 307.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.100 307.1
NdGaO3 (mp-3196) <1 1 1> <1 1 -1> 0.106 134.3
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.116 312.7
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.116 273.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.118 307.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 24 35 0 -7 0
24 78 24 0 4 0
35 24 49 0 -3 0
0 0 0 7 0 2
-7 4 -3 0 17 0
0 0 0 2 0 16
Compliance Tensor Sij (10-12Pa-1)
24.5 -3.2 -15.1 0 7.6 0
-3.2 16 -6 0 -6.3 0
-15.1 -6 33.9 0 2.2 0
0 0 0 144.3 0 -17.7
7.6 -6.3 2.2 0 63.6 0
0 0 0 -17.7 0 65.2
Shear Modulus GV
16 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
1.31
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KAg3Se2 (mp-9782) 0.4515 0.000 3
KSm2Cl5 (mp-568044) 0.5187 0.091 3
CsAg3Se2 (mp-16234) 0.4605 0.000 3
RbAg3Se2 (mp-10477) 0.4280 0.000 3
RbAg3Te2 (mp-10481) 0.3919 0.000 3
KSr2Cd2Sb3 (mp-866639) 0.6702 0.000 4
K4Sn9 (mp-570900) 0.6329 0.000 2
Mg4Si3 (mp-1074333) 0.6269 0.121 2
Mg3Si4 (mp-1075025) 0.6068 0.221 2
NaGe (mp-29657) 0.6379 0.000 2
V2P (mp-20541) 0.5971 0.000 2
Rb (mp-640416) 0.6868 0.057 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
-3.7892 eV
Corrected Energy
-47.3581 eV
Uncorrected energy = -45.4701 eV Composition-based energy adjustment (-0.472 eV/atom x 4.0 atoms) = -1.8880 eV Corrected energy = -47.3581 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68524
  • 629126
Submitted by
User remarks:
  • Thallium tricopper(I) 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)