Basic Information
Formula
TlInCl3
MP-ID
mp-998732
Elements
3
Sites
5
Density
4.4485
g/cm³
Volume
158.85
ų
Cell a
5.4178
Å
Cell b
5.4178
Å
Cell c
5.4119
Å
α Angle
89.96
°
β Angle
89.96
°
γ Angle
90.05
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 16.36 | 5.4178 | 5.1 | (1,0,0) |
| 16.38 | 5.4119 | 3.6 | (0,0,1) |
| 23.21 | 3.8328 | 50.2 | (1,-1,0) |
| 23.22 | 3.8301 | 99.7 | (1,0,1) |
| 23.23 | 3.8292 | 49.9 | (1,1,0) |
| 23.24 | 3.8277 | 100.0 | (1,0,-1) |
| 28.54 | 3.1278 | 28.7 | (1,-1,1) |
| 28.54 | 3.1272 | 14.2 | (1,1,1) |
| 28.57 | 3.1246 | 14.4 | (1,1,-1) |
| 33.07 | 2.7089 | 95.5 | (2,0,0) |
| 33.11 | 2.7060 | 46.4 | (0,0,2) |
| 37.10 | 2.4230 | 1.6 | (2,0,1) |
| 37.12 | 2.4220 | 1.3 | (2,1,0) |
| 37.13 | 2.4214 | 2.4 | (1,0,2) |
| 37.15 | 2.4202 | 1.5 | (1,0,-2) |
| 40.79 | 2.2123 | 23.8 | (2,-1,1) |
| 40.80 | 2.2119 | 23.8 | (2,-1,-1) |
| 40.80 | 2.2114 | 23.7 | (2,1,1) |
| 40.82 | 2.2108 | 11.6 | (1,1,2) |
| 40.82 | 2.2106 | 23.7 | (1,-1,2) |
| 40.83 | 2.2100 | 23.8 | (2,1,-1) |
| 40.85 | 2.2089 | 12.0 | (1,1,-2) |
| 47.44 | 1.9164 | 16.8 | (2,-2,0) |
| 47.48 | 1.9150 | 31.9 | (2,0,2) |
Energy Properties
Formation Energy/atom
-1.31408
eV/atom
Energy/atom
-3.44933
eV/atom
Energy above Hull
0.0672
eV/atom
Uncorrected Energy
-3.0809
eV/atom
Volume/atom
31.77
ų
c/a Ratio
0.9989
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
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
Cl · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.489
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998732
Reference Citation
The crystal structure and related material properties of TlInCl3 were obtained from the Materials Project database (MP-ID: mp-998732, 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_TlInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41782731
_cell_length_b 5.41782731
_cell_length_c 5.41190010
_cell_angle_alpha 89.96436036
_cell_angle_beta 89.96436036
_cell_angle_gamma 90.05411044
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlInCl3
_chemical_formula_sum 'Tl1 In1 Cl3'
_cell_volume 158.85457405
_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 0.99414300 0.99414300 0.98998000 1.0
In In1 1 0.50241100 0.50241100 0.51314200 1.0
Cl Cl2 1 0.00082800 0.50336300 0.52183300 1.0
Cl Cl3 1 0.50880200 0.50880200 0.01567500 1.0
Cl Cl4 1 0.50336300 0.00082800 0.52183300 1.0
