Basic Information
Formula
Tm(CuS)2
MP-ID
mp-1018640
Elements
3
Sites
5
Density
7.1385
g/cm³
Volume
83.78
ų
Cell a
3.9378
Å
Cell b
3.9378
Å
Cell c
6.2386
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 14.20 | 6.2386 | 25.2 | (0,0,0,1) |
| 26.13 | 3.4103 | 9.0 | (1,0,-1,0) |
| 29.86 | 2.9924 | 48.4 | (1,-1,0,1) |
| 29.86 | 2.9924 | 96.8 | (1,0,-1,1) |
| 39.14 | 2.3017 | 100.0 | (1,0,-1,2) |
| 43.52 | 2.0795 | 19.8 | (0,0,0,3) |
| 46.10 | 1.9689 | 66.8 | (2,-1,-1,0) |
| 48.48 | 1.8776 | 7.5 | (2,-1,-1,1) |
| 51.47 | 1.7755 | 8.9 | (1,0,-1,3) |
| 53.76 | 1.7051 | 1.1 | (2,0,-2,0) |
| 55.16 | 1.6650 | 1.3 | (2,-1,-1,2) |
| 55.90 | 1.6448 | 8.3 | (2,-2,0,1) |
| 55.90 | 1.6448 | 16.5 | (2,0,-2,1) |
| 59.25 | 1.5596 | 1.8 | (0,0,0,4) |
| 62.03 | 1.4962 | 25.0 | (2,0,-2,2) |
| 65.26 | 1.4297 | 22.8 | (2,-1,-1,3) |
| 65.26 | 1.4297 | 11.4 | (1,1,-2,3) |
| 65.85 | 1.4184 | 12.8 | (1,0,-1,4) |
| 71.56 | 1.3186 | 3.5 | (2,0,-2,3) |
| 73.47 | 1.2890 | 1.4 | (3,-1,-2,0) |
| 75.28 | 1.2623 | 13.5 | (3,-1,-2,1) |
| 75.28 | 1.2623 | 6.7 | (2,1,-3,1) |
| 78.19 | 1.2226 | 5.0 | (2,-1,-1,4) |
| 80.65 | 1.1913 | 23.4 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.94499
eV/atom
Energy/atom
-15.52153
eV/atom
Energy above Hull
0.3281
eV/atom
Uncorrected Energy
-4.9584
eV/atom
Volume/atom
16.76
ų
c/a Ratio
1.5843
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.6616
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.640%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4993
smaller = more stable mixing
VEC
9.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.080
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018640
Reference Citation
The crystal structure and related material properties of Tm(CuS)2 were obtained from the Materials Project database (MP-ID: mp-1018640, 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_Tm(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93783822
_cell_length_b 3.93783822
_cell_length_c 6.23856500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000372
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(CuS)2
_chemical_formula_sum 'Tm1 Cu2 S2'
_cell_volume 83.77820669
_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
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.66329300 1.0
Cu Cu2 1 0.33333300 0.66666700 0.33670700 1.0
S S3 1 0.66666700 0.33333300 0.26153900 1.0
S S4 1 0.33333300 0.66666700 0.73846100 1.0
