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Ce2Fe3B12W

Alexandria ALEX

Alex-ID: agm004499587 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Fe3B12W
Alex-ID
agm004499587
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.09
ų
Cell a
8.3708
Å
Cell b
8.3708
Å
Cell c
8.3708
Å
α angle
37.95
°
β angle
37.95
°
γ angle
37.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Fe3B12W
Ce
2.00 · 11.1%
Fe
3.00 · 16.7%
B
12.00 · 66.7%
W
1.00 · 5.6%

Energy & Stability

Energy above hull
0.6749
eV/atom
Formation energy
0.1230
eV/atom
Corrected total energy
-128.1243
eV
Raw total energy
-128.1243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8360
Total magnetisation
4.3295
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

Fe(BW)2 Ce(FeB3)2 B2W CeB4

Computed at

2022-06-18 21:59:12.047272

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: agm004499587).

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 agm004499587
data_agm004499587
_cell_length_a     8.37077
_cell_length_b     8.37077
_cell_length_c     8.37077
_cell_angle_alpha  37.94838
_cell_angle_beta   37.94838
_cell_angle_gamma  37.94838
_cell_volume       199.08632
_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
  Ce1 Ce 0.64083 0.64083 0.64083 1.00000
  Ce2 Ce 0.35917 0.35917 0.35917 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  B1 B 0.34085 0.34085 0.02376 1.00000
  B2 B 0.95367 0.95367 0.32791 1.00000
  B3 B 0.32791 0.95367 0.95367 1.00000
  B4 B 0.02376 0.34085 0.34085 1.00000
  B5 B 0.95367 0.32791 0.95367 1.00000
  B6 B 0.34085 0.02376 0.34085 1.00000
  B7 B 0.65915 0.65915 0.97624 1.00000
  B8 B 0.04633 0.04633 0.67209 1.00000
  B9 B 0.67209 0.04633 0.04633 1.00000
  B10 B 0.97624 0.65915 0.65915 1.00000
  B11 B 0.04633 0.67209 0.04633 1.00000
  B12 B 0.65915 0.97624 0.65915 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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