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Be4FeCu8

Alexandria ALEX

Alex-ID: agm097978634 · Space group: Cm (#8)

Basic Information

Formula
Be4FeCu8
Alex-ID
agm097978634
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.88
ų
Cell a
2.4886
Å
Cell b
7.5965
Å
Cell c
8.7418
Å
α angle
58.99
°
β angle
90.10
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4FeCu8
Be
4.00 · 30.8%
Fe
1.00 · 7.7%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-56.0912
eV
Raw total energy
-56.0912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
5.1197
Total magnetisation
2.0168
μB

Additional Information

Prototype ID

AB4C8_1334_spg6

Decomposition

Be2Fe Cu Be2Cu

Computed at

2025-06-20 16:41:16

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: agm097978634).

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 agm097978634
data_agm097978634
_cell_length_a     2.48858
_cell_length_b     7.59654
_cell_length_c     8.74182
_cell_angle_alpha  58.99013
_cell_angle_beta   90.10290
_cell_angle_gamma  99.74460
_cell_volume       138.88212
_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 0.84220 0.68558 0.16775 1.00000
  Be2 Be 0.89315 0.78731 0.82547 1.00000
  Be3 Be 0.79125 0.57855 0.50232 1.00000
  Be4 Be 0.94063 0.88559 0.49776 1.00000
  Fe1 Fe 0.47444 0.94719 0.94427 1.00000
  Cu1 Cu 0.59344 0.18984 0.28288 1.00000
  Cu2 Cu 0.25736 0.52068 0.05041 1.00000
  Cu3 Cu 0.29605 0.59939 0.72736 1.00000
  Cu4 Cu 0.14367 0.27788 0.71090 1.00000
  Cu5 Cu 0.43145 0.86060 0.27528 1.00000
  Cu6 Cu 0.20422 0.41083 0.38462 1.00000
  Cu7 Cu 0.10100 0.19653 0.02254 1.00000
  Cu8 Cu 0.53114 0.06002 0.60845 1.00000
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