Navigation

HEAS Data Platform · Materials Science Database

CeFe4B

Alexandria ALEX

Alex-ID: agm002201063 · Space group: P6/mmm (#191)

Basic Information

Formula
CeFe4B
Alex-ID
agm002201063
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
156.23
ų
Cell a
5.0490
Å
Cell b
5.0490
Å
Cell c
7.0767
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeFe4B
B
2.00 · 16.7%
Fe
8.00 · 66.7%
Ce
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.1989
eV/atom
Corrected total energy
-95.3112
eV
Raw total energy
-95.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
19.3359
Total magnetisation
12.9697
μB

Additional Information

Prototype ID

ABC4_236_spg191

Decomposition

Ce(FeB)4 CeFe Fe

Computed at

2018-10-13 03:46:46

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: agm002201063).

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 agm002201063
data_agm002201063
_cell_length_a     5.04900
_cell_length_b     5.04900
_cell_length_c     7.07673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.23322
_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 0.33333 0.66667 0.50000 1.00000
  B2 B 0.66667 0.33333 0.50000 1.00000
  Fe1 Fe 0.66667 0.33333 0.00000 1.00000
  Fe2 Fe 0.33333 0.66667 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.71240 1.00000
  Fe4 Fe 0.50000 0.00000 0.71240 1.00000
  Fe5 Fe 0.00000 0.50000 0.71240 1.00000
  Fe6 Fe 0.50000 0.50000 0.28760 1.00000
  Fe7 Fe 0.50000 0.00000 0.28760 1.00000
  Fe8 Fe 0.00000 0.50000 0.28760 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
Get direct link