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Th2Fe5B4

Alexandria ALEX

Alex-ID: agm005659898 · Space group: C2/m (#12)

Basic Information

Formula
Th2Fe5B4
Alex-ID
agm005659898
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.61
ų
Cell a
5.1237
Å
Cell b
5.6020
Å
Cell c
6.0896
Å
α angle
70.12
°
β angle
65.12
°
γ angle
62.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Fe5B4
Th
2.00 · 18.2%
Fe
5.00 · 45.5%
B
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.3455
eV/atom
Corrected total energy
-87.6687
eV
Raw total energy
-87.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.3622
Total magnetisation
5.9541
μB

Additional Information

Prototype ID

A2B4C5_151_spg12

Decomposition

Th2Fe7 Th7Fe3 Th(FeB)4

Computed at

2023-06-24 05:40:29.790773

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: agm005659898).

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 agm005659898
data_agm005659898
_cell_length_a     5.12367
_cell_length_b     5.60196
_cell_length_c     6.08958
_cell_angle_alpha  70.12429
_cell_angle_beta   65.12375
_cell_angle_gamma  62.76538
_cell_volume       138.61459
_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 0.27606 0.79308 0.65439 1.00000
  Th2 Th 0.72394 0.20692 0.34561 1.00000
  Fe1 Fe 0.17731 0.27347 0.86748 1.00000
  Fe2 Fe 0.82269 0.72653 0.13252 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.68149 0.27385 0.86754 1.00000
  Fe5 Fe 0.31851 0.72615 0.13246 1.00000
  B1 B 0.40153 0.05299 0.14373 1.00000
  B2 B 0.59847 0.94701 0.85627 1.00000
  B3 B 0.77123 0.60574 0.85173 1.00000
  B4 B 0.22877 0.39426 0.14827 1.00000
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