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Ce2BeFe5B2

Alexandria ALEX

Alex-ID: agm005138406 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2BeFe5B2
Alex-ID
agm005138406
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
240.76
ų
Cell a
2.9782
Å
Cell b
8.9912
Å
Cell c
8.9912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2BeFe5B2
Ce
4.00 · 20.0%
Be
2.00 · 10.0%
Fe
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.1058
eV/atom
Corrected total energy
-144.6401
eV
Raw total energy
-144.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2740
Total magnetisation
2.3660
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ce(FeB)4 CeFe Be2Fe Fe

Computed at

2022-07-14 16:11:56.838880

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: agm005138406).

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 agm005138406
data_agm005138406
_cell_length_a     2.97817
_cell_length_b     8.99123
_cell_length_c     8.99123
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.76209
_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 0.00000 0.67758 0.17758 1.00000
  Ce2 Ce 0.00000 0.32242 0.82242 1.00000
  Ce3 Ce 0.00000 0.17758 0.32242 1.00000
  Ce4 Ce 0.00000 0.82242 0.67758 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21914 0.06958 1.00000
  Fe2 Fe 0.50000 0.78086 0.93042 1.00000
  Fe3 Fe 0.50000 0.06958 0.78086 1.00000
  Fe4 Fe 0.50000 0.71914 0.43042 1.00000
  Fe5 Fe 0.50000 0.93042 0.21914 1.00000
  Fe6 Fe 0.50000 0.28086 0.56958 1.00000
  Fe7 Fe 0.50000 0.56958 0.71914 1.00000
  Fe8 Fe 0.50000 0.43042 0.28086 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.12060 0.62060 1.00000
  B2 B 0.00000 0.87940 0.37940 1.00000
  B3 B 0.00000 0.62060 0.87940 1.00000
  B4 B 0.00000 0.37940 0.12060 1.00000
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