Basic Information
Formula
TlCrSe2
MP-ID
mp-998927
Elements
3
Sites
4
Density
7.5547
g/cm³
Volume
91.06
ų
Cell a
9.7280
Å
Cell b
9.7280
Å
Cell c
9.7280
Å
α Angle
19.65
°
β Angle
19.65
°
γ Angle
19.65
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.27 | 9.5372 | 14.3 | (1,1,1) |
| 18.61 | 4.7686 | 41.7 | (2,2,2) |
| 28.07 | 3.1791 | 41.1 | (3,3,3) |
| 31.26 | 2.8612 | 100.0 | (1,0,0) |
| 31.74 | 2.8192 | 10.1 | (1,0,1) |
| 31.74 | 2.8192 | 5.1 | (1,1,0) |
| 33.59 | 2.6681 | 20.1 | (2,1,1) |
| 34.92 | 2.5694 | 26.0 | (2,1,2) |
| 34.92 | 2.5694 | 13.0 | (2,2,1) |
| 37.73 | 2.3843 | 4.7 | (4,4,4) |
| 38.27 | 2.3519 | 29.7 | (3,2,2) |
| 40.24 | 2.2411 | 45.7 | (3,3,2) |
| 44.68 | 2.0282 | 36.2 | (4,3,3) |
| 47.11 | 1.9290 | 16.6 | (4,4,3) |
| 47.68 | 1.9074 | 1.1 | (5,5,5) |
| 52.35 | 1.7477 | 11.7 | (5,4,4) |
| 55.13 | 1.6658 | 4.7 | (5,4,5) |
| 55.13 | 1.6658 | 2.4 | (5,5,4) |
| 55.34 | 1.6602 | 11.4 | (1,-1,0) |
| 55.34 | 1.6602 | 22.7 | (1,0,-1) |
| 56.24 | 1.6356 | 1.2 | (2,1,0) |
| 58.02 | 1.5895 | 9.6 | (6,6,6) |
| 58.90 | 1.5679 | 11.6 | (3,2,1) |
| 61.02 | 1.5186 | 2.9 | (6,5,5) |
Energy Properties
Formation Energy/atom
-0.54261
eV/atom
Energy/atom
-5.29670
eV/atom
Energy above Hull
0.1625
eV/atom
Uncorrected Energy
-5.0607
eV/atom
Volume/atom
22.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.4130
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004530
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.1883
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.100%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4552
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.811
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998927
Reference Citation
The crystal structure and related material properties of TlCrSe2 were obtained from the Materials Project database (MP-ID: mp-998927, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TlCrSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72798804
_cell_length_b 9.72798804
_cell_length_c 9.72798794
_cell_angle_alpha 19.65295604
_cell_angle_beta 19.65295604
_cell_angle_gamma 19.65295870
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCrSe2
_chemical_formula_sum 'Tl1 Cr1 Se2'
_cell_volume 91.06403497
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.16267100 0.16267100 0.16267100 1.0
Cr Cr1 1 0.99609900 0.99609900 0.99609900 1.0
Se Se2 1 0.38280700 0.38280700 0.38280700 1.0
Se Se3 1 0.27642300 0.27642300 0.27642300 1.0
