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Th3AlFe8

Alexandria ALEX

Alex-ID: agm005993926 · Space group: R3m (#160)

Basic Information

Formula
Th3AlFe8
Alex-ID
agm005993926
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
191.34
ų
Cell a
5.1281
Å
Cell b
5.1281
Å
Cell c
8.9083
Å
α angle
73.27
°
β angle
73.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3AlFe8
Th
3.00 · 25.0%
Al
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0707
eV/atom
Corrected total energy
-94.5630
eV
Raw total energy
-94.5630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.7493
Total magnetisation
13.6895
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Th2Fe7 ThAlFe

Computed at

2023-09-07 17:50:00.268369

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: agm005993926).

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 agm005993926
data_agm005993926
_cell_length_a     5.12807
_cell_length_b     5.12807
_cell_length_c     8.90830
_cell_angle_alpha  73.27219
_cell_angle_beta   73.27219
_cell_angle_gamma  60.00001
_cell_volume       191.34490
_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
  Th1 Th 0.37548 0.37548 0.87357 1.00000
  Th2 Th 0.99560 0.99560 0.01320 1.00000
  Th3 Th 0.50330 0.50330 0.49009 1.00000
  Al1 Al 0.87222 0.87222 0.38333 1.00000
  Fe1 Fe 0.93218 0.43579 0.19624 1.00000
  Fe2 Fe 0.44490 0.93945 0.67620 1.00000
  Fe3 Fe 0.43579 0.43579 0.19624 1.00000
  Fe4 Fe 0.93945 0.93945 0.67620 1.00000
  Fe5 Fe 0.18800 0.18800 0.43599 1.00000
  Fe6 Fe 0.68783 0.68783 0.93650 1.00000
  Fe7 Fe 0.43579 0.93218 0.19624 1.00000
  Fe8 Fe 0.93945 0.44490 0.67620 1.00000
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