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Th2(Al2Fe3)3

Alexandria ALEX

Alex-ID: agm005658116 · Space group: P6/mmm (#191)

Basic Information

Formula
Th2(Al2Fe3)3
Alex-ID
agm005658116
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
282.68
ų
Cell a
5.1591
Å
Cell b
5.1591
Å
Cell c
12.2637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2(Al2Fe3)3
Th
2.00 · 11.8%
Al
6.00 · 35.3%
Fe
9.00 · 52.9%

Energy & Stability

Energy above hull
0.2610
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-114.2623
eV
Raw total energy
-114.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
15.9942
Total magnetisation
16.4092
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

ThAl4Fe9 Th(AlFe)6 ThAlFe

Computed at

2023-06-18 15:52:22.070571

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: agm005658116).

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 agm005658116
data_agm005658116
_cell_length_a     5.15905
_cell_length_b     5.15905
_cell_length_c     12.26372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.67856
_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 0.00000 0.00000 0.70093 1.00000
  Th2 Th 0.00000 0.00000 0.29907 1.00000
  Al1 Al 0.33333 0.66667 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.00000 1.00000
  Al3 Al 0.33333 0.66667 0.66314 1.00000
  Al4 Al 0.66667 0.33333 0.66314 1.00000
  Al5 Al 0.66667 0.33333 0.33686 1.00000
  Al6 Al 0.33333 0.66667 0.33686 1.00000
  Fe1 Fe 0.50000 0.00000 0.83051 1.00000
  Fe2 Fe 0.00000 0.50000 0.83051 1.00000
  Fe3 Fe 0.50000 0.50000 0.83051 1.00000
  Fe4 Fe 0.50000 0.00000 0.16949 1.00000
  Fe5 Fe 0.00000 0.50000 0.16949 1.00000
  Fe6 Fe 0.50000 0.50000 0.16949 1.00000
  Fe7 Fe 0.50000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.50000 0.50000 0.50000 1.00000
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