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Th2Al4Fe

Alexandria ALEX

Alex-ID: agm096578956 · Space group: Pmmm (#47)

Basic Information

Formula
Th2Al4Fe
Alex-ID
agm096578956
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
156.74
ų
Cell a
4.3768
Å
Cell b
4.7274
Å
Cell c
7.5752
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Al4Fe
Th
2.00 · 28.6%
Al
4.00 · 57.1%
Fe
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.2577
eV/atom
Corrected total energy
-40.0933
eV
Raw total energy
-40.0933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
6.3935
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Th5Al11Fe6 ThAlFe ThAl2

Computed at

2025-04-10 13:34:18

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: agm096578956).

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 agm096578956
data_agm096578956
_cell_length_a     4.37684
_cell_length_b     4.72745
_cell_length_c     7.57518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.73987
_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 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.16861 1.00000
  Al2 Al 0.50000 0.50000 0.66419 1.00000
  Al3 Al 0.50000 0.50000 0.33581 1.00000
  Al4 Al 0.00000 0.50000 0.83139 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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