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TlFe2P

Alexandria ALEX

Alex-ID: agm004435233 · Space group: P3m1 (#156)

Basic Information

Formula
TlFe2P
Alex-ID
agm004435233
Elements
3
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
72.50
ų
Cell a
3.9077
Å
Cell b
3.9077
Å
Cell c
5.4823
Å
α angle
89.97
°
β angle
89.97
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe2P
Fe
2.00 · 50.0%
P
1.00 · 25.0%
Tl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3991
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-24.5057
eV
Raw total energy
-24.5057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.7154
Total magnetisation
3.4333
μB

Additional Information

Prototype ID

ABC2_8539_spg156

Decomposition

Fe2P Tl

Computed at

2023-03-17 14:09:33.447642

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004435233).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004435233
data_agm004435233
_cell_length_a     3.90775
_cell_length_b     3.90775
_cell_length_c     5.48230
_cell_angle_alpha  89.96938
_cell_angle_beta   89.96938
_cell_angle_gamma  59.99490
_cell_volume       72.49758
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.87485 0.87485 0.21579 1.00000
  Fe2 Fe 0.20811 0.20811 0.34195 1.00000
  P1 P 0.54156 0.54156 0.21800 1.00000
  Tl1 Tl 0.87548 0.87548 0.72426 1.00000
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