Basic Information
Formula
TlCdS2
MP-ID
mp-998928
Elements
3
Sites
4
Density
6.8345
g/cm³
Volume
92.55
ų
Cell a
3.8864
Å
Cell b
3.8864
Å
Cell c
7.0754
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 12.51 | 7.0754 | 8.0 | (0,0,0,1) |
| 25.17 | 3.5377 | 19.5 | (0,0,0,2) |
| 26.48 | 3.3657 | 10.9 | (1,0,-1,0) |
| 29.39 | 3.0394 | 100.0 | (1,0,-1,1) |
| 36.86 | 2.4385 | 38.5 | (1,0,-1,2) |
| 38.16 | 2.3585 | 1.3 | (0,0,0,3) |
| 46.75 | 1.9432 | 17.3 | (2,-1,-1,0) |
| 46.75 | 1.9432 | 8.6 | (1,1,-2,0) |
| 47.05 | 1.9315 | 26.7 | (1,0,-1,3) |
| 48.59 | 1.8738 | 1.4 | (2,-1,-1,1) |
| 51.68 | 1.7689 | 6.1 | (0,0,0,4) |
| 53.83 | 1.7032 | 10.4 | (2,-1,-1,2) |
| 53.83 | 1.7032 | 5.2 | (1,1,-2,2) |
| 54.53 | 1.6829 | 1.2 | (2,0,-2,0) |
| 56.18 | 1.6372 | 5.4 | (2,-2,0,1) |
| 56.18 | 1.6372 | 10.8 | (2,0,-2,1) |
| 58.99 | 1.5658 | 3.1 | (1,0,-1,4) |
| 60.97 | 1.5197 | 2.9 | (2,-2,0,2) |
| 60.97 | 1.5197 | 5.8 | (2,0,-2,2) |
| 61.87 | 1.4997 | 1.4 | (2,-1,-1,3) |
| 68.49 | 1.3699 | 2.9 | (2,-2,0,3) |
| 68.49 | 1.3699 | 5.8 | (2,0,-2,3) |
| 72.22 | 1.3081 | 8.9 | (2,-1,-1,4) |
| 72.22 | 1.3081 | 4.4 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.47642
eV/atom
Energy/atom
-3.37799
eV/atom
Energy above Hull
0.2071
eV/atom
Uncorrected Energy
-3.1265
eV/atom
Volume/atom
23.14
ų
c/a Ratio
1.8205
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
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
S · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.291
Family
S-rich Multi-Component
Matrix Element
S · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998928
Reference Citation
The crystal structure and related material properties of TlCdS2 were obtained from the Materials Project database (MP-ID: mp-998928, 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_TlCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88642494
_cell_length_b 3.88642494
_cell_length_c 7.07538100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001601
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdS2
_chemical_formula_sum 'Tl1 Cd1 S2'
_cell_volume 92.55096719
_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 0.00000000 0.00000000 0.50000000 1.0
Cd Cd1 1 0.33333300 0.66666700 0.00000000 1.0
S S2 1 0.66666700 0.33333300 0.22838900 1.0
S S3 1 0.66666700 0.33333300 0.77161100 1.0
