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BeFe2Cu

Alexandria ALEX

Alex-ID: agm004192002 · Space group: Imm2 (#44)

Basic Information

Formula
BeFe2Cu
Alex-ID
agm004192002
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
42.84
ų
Cell a
4.5425
Å
Cell b
4.5425
Å
Cell c
4.5425
Å
α angle
144.31
°
β angle
127.49
°
γ angle
65.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFe2Cu
Be
1.00 · 25.0%
Fe
2.00 · 50.0%
Cu
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-24.4701
eV
Raw total energy
-24.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
2.7119
Total magnetisation
4.3684
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

Be2Fe Cu Fe

Computed at

2022-09-27 02:52:26

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: agm004192002).

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 agm004192002
data_agm004192002
_cell_length_a     4.54254
_cell_length_b     4.54254
_cell_length_c     4.54254
_cell_angle_alpha  144.31096
_cell_angle_beta   127.48728
_cell_angle_gamma  65.11621
_cell_volume       42.83959
_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 0.49742 0.49742 1.00000 1.00000
  Fe1 Fe 0.99620 0.99620 1.00000 1.00000
  Fe2 Fe 0.73836 0.23836 0.50000 1.00000
  Cu1 Cu 0.26802 0.76802 0.50000 1.00000
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