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ThAl2Fe3

Alexandria ALEX

Alex-ID: agm005855005 · Space group: Cmcm (#63)

Basic Information

Formula
ThAl2Fe3
Alex-ID
agm005855005
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.28
ų
Cell a
5.1736
Å
Cell b
6.2151
Å
Cell c
6.2151
Å
α angle
99.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl2Fe3
Th
2.00 · 16.7%
Al
4.00 · 33.3%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-82.7395
eV
Raw total energy
-82.7395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
12.4026
Total magnetisation
10.3462
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

ThAl4Fe9 Th(AlFe)6 ThAlFe

Computed at

2023-08-07 03:05:14.959042

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: agm005855005).

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 agm005855005
data_agm005855005
_cell_length_a     5.17360
_cell_length_b     6.21507
_cell_length_c     6.21507
_cell_angle_alpha  99.18807
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.27688
_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 0.25000 0.30624 0.30624 1.00000
  Th2 Th 0.75000 0.69376 0.69376 1.00000
  Al1 Al 0.50000 0.77556 0.22444 1.00000
  Al2 Al 0.00000 0.77556 0.22444 1.00000
  Al3 Al 0.00000 0.22444 0.77556 1.00000
  Al4 Al 0.50000 0.22444 0.77556 1.00000
  Fe1 Fe 0.75000 0.43363 0.09967 1.00000
  Fe2 Fe 0.75000 0.09967 0.43363 1.00000
  Fe3 Fe 0.25000 0.56637 0.90033 1.00000
  Fe4 Fe 0.75000 0.06324 0.06324 1.00000
  Fe5 Fe 0.25000 0.93676 0.93676 1.00000
  Fe6 Fe 0.25000 0.90033 0.56637 1.00000
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