Basic Information
Formula
TlCoF3
MP-ID
mp-998160
Elements
3
Sites
5
Density
7.1775
g/cm³
Volume
74.11
ų
Cell a
4.2003
Å
Cell b
4.2003
Å
Cell c
4.2003
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.15 | 4.2003 | 26.2 | (1,0,0) |
| 30.09 | 2.9701 | 100.0 | (1,1,0) |
| 37.07 | 2.4251 | 25.3 | (1,1,1) |
| 43.07 | 2.1002 | 32.8 | (2,0,0) |
| 48.46 | 1.8784 | 13.8 | (2,1,0) |
| 53.43 | 1.7148 | 41.1 | (2,1,1) |
| 62.55 | 1.4850 | 20.5 | (2,2,0) |
| 66.82 | 1.4001 | 7.3 | (3,0,0) |
| 70.96 | 1.3283 | 17.7 | (3,1,0) |
| 75.00 | 1.2664 | 9.1 | (3,1,1) |
| 78.96 | 1.2125 | 6.7 | (2,2,2) |
| 82.87 | 1.1650 | 3.5 | (3,2,0) |
| 86.74 | 1.1226 | 21.5 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.99258
eV/atom
Energy/atom
-5.04230
eV/atom
Energy above Hull
0.1965
eV/atom
Uncorrected Energy
-4.4375
eV/atom
Volume/atom
14.82
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.0002
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.040490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.403
Family
F-rich Multi-Component
Matrix Element
F · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998160
Reference Citation
The crystal structure and related material properties of TlCoF3 were obtained from the Materials Project database (MP-ID: mp-998160, 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_TlCoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20032200
_cell_length_b 4.20032200
_cell_length_c 4.20032200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCoF3
_chemical_formula_sum 'Tl1 Co1 F3'
_cell_volume 74.10504155
_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 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.00000000 0.50000000 0.50000000 1.0
F F3 1 0.50000000 0.00000000 0.50000000 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
