Basic Information
Formula
Tb3CS2
MP-ID
mp-3251009
Elements
3
Sites
6
Density
7.6782
g/cm³
Volume
119.58
ų
Cell a
6.7345
Å
Cell b
6.7345
Å
Cell c
6.7345
Å
α Angle
147.64
°
β Angle
132.48
°
γ Angle
58.67
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 15.09 | 5.8711 | 6.3 | (1,1,-1) |
| 24.91 | 3.5749 | 3.8 | (0,1,0) |
| 28.11 | 3.1745 | 100.0 | (2,1,-1) |
| 28.93 | 3.0868 | 55.3 | (1,-1,0) |
| 28.93 | 3.0868 | 55.3 | (0,0,1) |
| 30.45 | 2.9355 | 6.4 | (2,2,-2) |
| 32.78 | 2.7322 | 13.8 | (2,0,-1) |
| 33.01 | 2.7134 | 76.9 | (1,-1,1) |
| 33.07 | 2.7089 | 67.7 | (1,2,-1) |
| 33.07 | 2.7089 | 67.7 | (2,1,-2) |
| 36.48 | 2.4631 | 1.6 | (2,0,0) |
| 41.92 | 2.1553 | 9.1 | (3,2,-2) |
| 41.92 | 2.1553 | 9.1 | (2,3,-3) |
| 42.50 | 2.1272 | 4.9 | (3,1,-2) |
| 42.50 | 2.1272 | 1.6 | (2,2,-3) |
| 45.52 | 1.9926 | 4.2 | (3,1,-1) |
| 45.57 | 1.9908 | 4.2 | (2,3,-2) |
| 45.57 | 1.9908 | 4.2 | (3,2,-3) |
| 46.40 | 1.9570 | 17.5 | (3,3,-3) |
| 47.42 | 1.9171 | 97.0 | (0,3,-2) |
| 48.51 | 1.8765 | 25.6 | (1,-1,-1) |
| 55.60 | 1.6528 | 9.2 | (3,3,-2) |
| 55.60 | 1.6528 | 9.2 | (4,2,-3) |
| 56.00 | 1.6421 | 15.6 | (3,0,0) |
Energy Properties
Formation Energy/atom
-1.79727
eV/atom
Energy/atom
-21.74637
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.7464
eV/atom
Volume/atom
19.93
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
1.8051
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7351
smaller = more stable mixing
VEC
7.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.365
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251009
Reference Citation
The crystal structure and related material properties of Tb3CS2 were obtained from the Materials Project database (MP-ID: mp-3251009, 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_Tb3CS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73449892
_cell_length_b 6.73449906
_cell_length_c 6.73449827
_cell_angle_alpha 147.64134566
_cell_angle_beta 132.47891309
_cell_angle_gamma 58.66552312
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3CS2
_chemical_formula_sum 'Tb3 C1 S2'
_cell_volume 119.57807517
_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
Tb Tb0 1 0.85759735 0.35759735 0.50000000 1.0
Tb Tb1 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb2 1 0.14240265 0.64240265 0.50000000 1.0
C C3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.67187977 0.67187977 0.00000000 1.0
S S5 1 0.32812023 0.32812023 1.00000000 1.0
