Basic Information
Formula
TlCdSe2
MP-ID
mp-998946
Elements
3
Sites
4
Density
7.4880
g/cm³
Volume
105.27
ų
Cell a
4.1152
Å
Cell b
4.1152
Å
Cell c
7.1781
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 |
|---|---|---|---|
| 12.33 | 7.1781 | 4.0 | (0,0,0,1) |
| 24.81 | 3.5890 | 7.1 | (0,0,0,2) |
| 24.99 | 3.5639 | 43.8 | (1,0,-1,0) |
| 27.95 | 3.1921 | 34.1 | (1,0,-1,1) |
| 35.50 | 2.5289 | 100.0 | (1,0,-1,2) |
| 37.59 | 2.3927 | 2.4 | (0,0,0,3) |
| 44.01 | 2.0576 | 13.3 | (1,1,-2,0) |
| 44.01 | 2.0576 | 26.5 | (2,-1,-1,0) |
| 45.67 | 1.9865 | 5.5 | (1,0,-1,3) |
| 45.88 | 1.9779 | 1.2 | (2,-1,-1,1) |
| 50.88 | 1.7945 | 7.5 | (0,0,0,4) |
| 51.17 | 1.7851 | 6.2 | (2,-1,-1,2) |
| 51.27 | 1.7819 | 4.2 | (2,0,-2,0) |
| 51.27 | 1.7819 | 2.1 | (2,-2,0,0) |
| 52.94 | 1.7294 | 5.9 | (2,0,-2,1) |
| 57.50 | 1.6028 | 11.3 | (1,0,-1,4) |
| 57.77 | 1.5960 | 24.3 | (2,0,-2,2) |
| 59.23 | 1.5601 | 4.0 | (2,-1,-1,3) |
| 65.29 | 1.4291 | 1.9 | (2,0,-2,3) |
| 69.50 | 1.3524 | 17.5 | (2,-1,-1,4) |
| 69.82 | 1.3470 | 1.7 | (2,1,-3,0) |
| 69.82 | 1.3470 | 3.3 | (3,-1,-2,0) |
| 70.75 | 1.3316 | 2.7 | (1,0,-1,5) |
| 71.23 | 1.3239 | 3.3 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.56106
eV/atom
Energy/atom
-3.14189
eV/atom
Energy above Hull
0.1111
eV/atom
Uncorrected Energy
-2.9059
eV/atom
Volume/atom
26.32
ų
c/a Ratio
1.7443
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
Se · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.355
Family
Se-rich Multi-Component
Matrix Element
Se · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998946
Reference Citation
The crystal structure and related material properties of TlCdSe2 were obtained from the Materials Project database (MP-ID: mp-998946, 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_TlCdSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11517964
_cell_length_b 4.11517964
_cell_length_c 7.17806000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999414
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCdSe2
_chemical_formula_sum 'Tl1 Cd1 Se2'
_cell_volume 105.27259705
_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 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.66666700 0.33333300 0.22399100 1.0
Se Se3 1 0.33333300 0.66666700 0.77600900 1.0
