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Be(Fe3B4)2

Alexandria ALEX

Alex-ID: agm072929463 · Space group: P-1 (#2)

Basic Information

Formula
Be(Fe3B4)2
Alex-ID
agm072929463
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.12
ų
Cell a
3.9729
Å
Cell b
5.0524
Å
Cell c
6.2296
Å
α angle
87.53
°
β angle
75.89
°
γ angle
87.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(Fe3B4)2
Be
1.00 · 6.7%
Fe
6.00 · 40.0%
B
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-110.7976
eV
Raw total energy
-110.7976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.7294
Total magnetisation
1.4476
μB

Additional Information

Prototype ID

AB6C8_1025_spg8

Decomposition

FeB2 Be(FeB)2 FeB

Computed at

2024-10-05 10:56:23.551111

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: agm072929463).

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 agm072929463
data_agm072929463
_cell_length_a     3.97292
_cell_length_b     5.05242
_cell_length_c     6.22956
_cell_angle_alpha  87.53138
_cell_angle_beta   75.89117
_cell_angle_gamma  87.96454
_cell_volume       121.12002
_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
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.98000 0.76028 0.09236 1.00000
  Fe2 Fe 0.19548 0.25666 0.28731 1.00000
  Fe3 Fe 0.59483 0.24720 0.57790 1.00000
  Fe4 Fe 0.02000 0.23972 0.90764 1.00000
  Fe5 Fe 0.80452 0.74334 0.71269 1.00000
  Fe6 Fe 0.40517 0.75280 0.42210 1.00000
  B1 B 0.71809 0.10222 0.21893 1.00000
  B2 B 0.28191 0.89778 0.78107 1.00000
  B3 B 0.08993 0.07745 0.59646 1.00000
  B4 B 0.90839 0.58406 0.40121 1.00000
  B5 B 0.71016 0.43607 0.20809 1.00000
  B6 B 0.91007 0.92255 0.40354 1.00000
  B7 B 0.09161 0.41594 0.59879 1.00000
  B8 B 0.28984 0.56393 0.79191 1.00000
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