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Th2Fe6B

Alexandria ALEX

Alex-ID: agm002255262 · Space group: Fm-3m (#225)

Basic Information

Formula
Th2Fe6B
Alex-ID
agm002255262
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
126.53
ų
Cell a
5.6359
Å
Cell b
5.6346
Å
Cell c
5.6357
Å
α angle
60.00
°
β angle
59.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Fe6B
B
1.00 · 11.1%
Fe
6.00 · 66.7%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
0.0632
eV/atom
Corrected total energy
-71.7299
eV
Raw total energy
-71.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.2040
Total magnetisation
8.4361
μB

Additional Information

Prototype ID

AB2C6_545_spg225

Decomposition

Th2Fe7 Th7Fe3 Th(FeB)4

Computed at

2023-03-28 09:00:15.596377

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: agm002255262).

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 agm002255262
data_agm002255262
_cell_length_a     5.63587
_cell_length_b     5.63458
_cell_length_c     5.63566
_cell_angle_alpha  60.00278
_cell_angle_beta   59.97996
_cell_angle_gamma  59.99905
_cell_volume       126.52965
_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
  B1 B 0.49999 0.50000 0.50000 1.00000
  Fe1 Fe 0.23809 0.76188 0.76188 1.00000
  Fe2 Fe 0.76185 0.76185 0.23812 1.00000
  Fe3 Fe 0.23830 0.76173 0.23830 1.00000
  Fe4 Fe 0.76191 0.23812 0.23812 1.00000
  Fe5 Fe 0.76169 0.23828 0.76169 1.00000
  Fe6 Fe 0.23814 0.23814 0.76188 1.00000
  Th1 Th 0.25002 0.25000 0.25001 1.00000
  Th2 Th 0.75000 0.74999 0.74999 1.00000
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