Basic Information
Formula
TlPdF3
MP-ID
mp-998786
Elements
3
Sites
5
Density
7.8359
g/cm³
Volume
77.94
ų
Cell a
4.2713
Å
Cell b
4.2714
Å
Cell c
4.2722
Å
α Angle
89.55
°
β Angle
89.95
°
γ Angle
89.78
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.79 | 4.2721 | 12.7 | (0,0,1) |
| 20.80 | 4.2713 | 12.6 | (1,0,0) |
| 20.80 | 4.2712 | 12.6 | (0,1,0) |
| 29.45 | 3.0325 | 100.0 | (0,1,1) |
| 29.52 | 3.0260 | 99.5 | (1,1,0) |
| 29.56 | 3.0217 | 99.1 | (1,0,1) |
| 29.59 | 3.0194 | 98.9 | (1,0,-1) |
| 29.63 | 3.0145 | 98.5 | (1,-1,0) |
| 29.69 | 3.0086 | 98.0 | (0,1,-1) |
| 36.27 | 2.4765 | 15.8 | (1,1,1) |
| 36.39 | 2.4689 | 15.7 | (1,-1,-1) |
| 36.49 | 2.4622 | 15.5 | (1,1,-1) |
| 36.57 | 2.4572 | 15.4 | (1,-1,1) |
| 42.31 | 2.1360 | 60.5 | (0,0,2) |
| 42.32 | 2.1357 | 60.5 | (2,0,0) |
| 42.32 | 2.1356 | 60.5 | (0,2,0) |
| 47.44 | 1.9165 | 1.9 | (0,1,2) |
| 47.44 | 1.9163 | 1.9 | (0,2,1) |
| 47.53 | 1.9131 | 1.8 | (2,1,0) |
| 47.53 | 1.9131 | 1.8 | (1,2,0) |
| 47.58 | 1.9111 | 1.9 | (1,0,2) |
| 47.59 | 1.9108 | 1.8 | (2,0,1) |
| 47.61 | 1.9099 | 1.9 | (1,0,-2) |
| 47.62 | 1.9097 | 1.9 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-1.69272
eV/atom
Energy/atom
-4.35174
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6962
eV/atom
Volume/atom
15.59
ų
c/a Ratio
1.0002
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
F · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
F-rich Multi-Component
Matrix Element
F · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998786
Reference Citation
The crystal structure and related material properties of TlPdF3 were obtained from the Materials Project database (MP-ID: mp-998786, 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_TlPdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27132955
_cell_length_b 4.27140124
_cell_length_c 4.27220352
_cell_angle_alpha 89.54619825
_cell_angle_beta 89.95402999
_cell_angle_gamma 89.78202819
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPdF3
_chemical_formula_sum 'Tl1 Pd1 F3'
_cell_volume 77.94145138
_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 0.99901078 0.99809422 0.99338629 1.0
Pd Pd1 1 0.50008793 0.49781060 0.48723699 1.0
F F2 1 0.00007075 0.49642073 0.48572082 1.0
F F3 1 0.50151220 0.49987330 0.98713855 1.0
F F4 1 0.49931435 0.99779616 0.48651434 1.0
