Tl3F
Traditional Materials TRAMP-ID: mp-979262 · Space group: I4/mmm (#139)
Basic Information
Formula
Tl3F
MP-ID
mp-979262
Elements
2
Sites
4
Density
9.6732
g/cm³
Volume
108.52
ų
Cell a
6.3594
Å
Cell b
6.3594
Å
Cell c
6.3594
Å
α Angle
139.26
°
β Angle
139.26
°
γ Angle
58.99
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 16.01 | 5.5353 | 11.6 | (1,1,-1) |
| 21.62 | 4.1111 | 23.4 | (1,0,0) |
| 28.51 | 3.1309 | 6.0 | (0,0,1) |
| 31.56 | 2.8348 | 9.3 | (2,1,-1) |
| 32.35 | 2.7677 | 26.1 | (2,2,-2) |
| 32.87 | 2.7251 | 100.0 | (1,1,0) |
| 40.76 | 2.2139 | 27.9 | (1,-1,1) |
| 43.65 | 2.0736 | 4.0 | (2,2,-1) |
| 44.05 | 2.0555 | 3.9 | (2,0,0) |
| 45.82 | 1.9803 | 3.5 | (3,2,-2) |
| 46.60 | 1.9492 | 6.6 | (1,0,1) |
| 52.44 | 1.7448 | 4.7 | (2,1,0) |
| 52.97 | 1.7288 | 26.3 | (3,1,-1) |
| 58.02 | 1.5896 | 20.0 | (3,3,-2) |
| 59.01 | 1.5654 | 9.5 | (0,0,2) |
| 61.57 | 1.5064 | 1.5 | (1,1,1) |
| 62.35 | 1.4894 | 1.4 | (4,3,-3) |
| 62.97 | 1.4760 | 2.8 | (3,2,-1) |
| 63.60 | 1.4630 | 1.4 | (2,-1,1) |
| 65.90 | 1.4174 | 1.2 | (4,2,-2) |
| 66.82 | 1.4002 | 1.2 | (1,-1,2) |
| 67.71 | 1.3838 | 3.2 | (4,4,-4) |
| 68.47 | 1.3704 | 1.1 | (3,0,0) |
| 68.91 | 1.3626 | 12.0 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.69960
eV/atom
Energy/atom
-2.95685
eV/atom
Energy above Hull
0.2808
eV/atom
Uncorrected Energy
-2.8413
eV/atom
Volume/atom
27.13
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
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.454
Family
Binary Alloy
Matrix Element
Tl · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-979262
Reference Citation
The crystal structure and related material properties of Tl3F were obtained from the Materials Project database (MP-ID: mp-979262, 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_Tl3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35940006
_cell_length_b 6.35940006
_cell_length_c 6.35940006
_cell_angle_alpha 139.25499971
_cell_angle_beta 139.25499971
_cell_angle_gamma 58.98624204
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3F
_chemical_formula_sum 'Tl3 F1'
_cell_volume 108.51705751
_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 0.75000000 0.25000000 0.50000000 1.0
Tl Tl1 1 0.25000000 0.75000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
F F3 1 0.00000000 0.00000000 0.00000000 1.0
