Basic Information
Formula
Tb(CuS)2
MP-ID
mp-1018637
Elements
3
Sites
5
Density
6.7397
g/cm³
Volume
86.27
ų
Cell a
3.9540
Å
Cell b
3.9540
Å
Cell c
6.3719
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 |
|---|---|---|---|
| 13.90 | 6.3719 | 16.4 | (0,0,0,1) |
| 26.02 | 3.4242 | 3.2 | (1,0,-1,0) |
| 26.02 | 3.4242 | 1.6 | (1,-1,0,0) |
| 29.62 | 3.0163 | 100.0 | (1,0,-1,1) |
| 38.60 | 2.3325 | 72.0 | (1,0,-1,2) |
| 42.56 | 2.1240 | 15.7 | (0,0,0,3) |
| 45.90 | 1.9770 | 15.9 | (1,1,-2,0) |
| 45.90 | 1.9770 | 31.8 | (2,-1,-1,0) |
| 48.19 | 1.8882 | 4.7 | (2,-1,-1,1) |
| 50.57 | 1.8049 | 2.9 | (1,0,-1,3) |
| 50.57 | 1.8049 | 1.4 | (1,-1,0,3) |
| 55.58 | 1.6535 | 11.3 | (2,0,-2,1) |
| 55.58 | 1.6535 | 5.6 | (2,-2,0,1) |
| 57.89 | 1.5930 | 1.6 | (0,0,0,4) |
| 61.48 | 1.5081 | 17.7 | (2,0,-2,2) |
| 64.38 | 1.4471 | 8.8 | (1,1,-2,3) |
| 64.38 | 1.4471 | 17.5 | (2,-1,-1,3) |
| 64.52 | 1.4443 | 8.4 | (1,0,-1,4) |
| 70.67 | 1.3330 | 1.1 | (2,0,-2,3) |
| 74.86 | 1.2683 | 4.6 | (2,1,-3,1) |
| 74.86 | 1.2683 | 9.1 | (3,-1,-2,1) |
| 76.85 | 1.2404 | 1.4 | (1,1,-2,4) |
| 76.85 | 1.2404 | 2.8 | (2,-1,-1,4) |
| 80.02 | 1.1991 | 10.9 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.99368
eV/atom
Energy/atom
-14.79130
eV/atom
Energy above Hull
0.2905
eV/atom
Uncorrected Energy
-5.0333
eV/atom
Volume/atom
17.25
ų
c/a Ratio
1.6115
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.359
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018637
Reference Citation
The crystal structure and related material properties of Tb(CuS)2 were obtained from the Materials Project database (MP-ID: mp-1018637, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tb(CuS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95395347
_cell_length_b 3.95395347
_cell_length_c 6.37188700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CuS)2
_chemical_formula_sum 'Tb1 Cu2 S2'
_cell_volume 86.27040655
_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666700 0.33333300 0.67149100 1.0
Cu Cu2 1 0.33333300 0.66666700 0.32850900 1.0
S S3 1 0.66666700 0.33333300 0.27051400 1.0
S S4 1 0.33333300 0.66666700 0.72948600 1.0
