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Th4AlFe2

Alexandria ALEX

Alex-ID: agm003460311 · Space group: Cc (#9)

Basic Information

Formula
Th4AlFe2
Alex-ID
agm003460311
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
337.98
ų
Cell a
6.8544
Å
Cell b
6.7219
Å
Cell c
8.6432
Å
α angle
106.82
°
β angle
107.40
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4AlFe2
Th
8.00 · 57.1%
Al
2.00 · 14.3%
Fe
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.1204
eV/atom
Corrected total energy
-102.4071
eV
Raw total energy
-102.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
12.4947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Th7Fe3 ThAlFe Th

Computed at

2022-02-16 02:22:46.068097

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: agm003460311).

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 agm003460311
data_agm003460311
_cell_length_a     6.85444
_cell_length_b     6.72194
_cell_length_c     8.64315
_cell_angle_alpha  106.82069
_cell_angle_beta   107.39636
_cell_angle_gamma  104.55151
_cell_volume       337.97610
_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 0.99536 0.21178 0.40058 1.00000
  Th2 Th 0.44115 0.50094 0.30461 1.00000
  Th3 Th 0.90331 0.67205 0.69564 1.00000
  Th4 Th 0.70652 0.12478 0.67739 1.00000
  Th5 Th 0.38555 0.94626 0.19522 1.00000
  Th6 Th 0.27876 0.19717 0.82133 1.00000
  Th7 Th 0.45819 0.72733 0.80523 1.00000
  Th8 Th 0.84405 0.56072 0.09877 1.00000
  Al1 Al 0.18887 0.81990 0.47396 1.00000
  Al2 Al 0.96555 0.09831 0.02574 1.00000
  Fe1 Fe 0.47934 0.34295 0.57735 1.00000
  Fe2 Fe 0.82009 0.86080 0.43924 1.00000
  Fe3 Fe 0.63056 0.17140 0.06070 1.00000
  Fe4 Fe 0.15268 0.51561 0.92426 1.00000
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