Navigation

HEAS Data Platform · Materials Science Database

Be3Fe

Alexandria ALEX

Alex-ID: agm002201302 · Space group: R-3m (#166)

Basic Information

Formula
Be3Fe
Alex-ID
agm002201302
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
101.83
ų
Cell a
4.1748
Å
Cell b
4.1748
Å
Cell c
7.1653
Å
α angle
73.04
°
β angle
73.04
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Fe
Be
9.00 · 75.0%
Fe
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.1581
eV/atom
Corrected total energy
-60.8212
eV
Raw total energy
-60.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.1219
Total magnetisation
5.5646
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

Be24Fe5 Be2Fe

Computed at

2023-03-24 10:05:01.564593

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: agm002201302).

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 agm002201302
data_agm002201302
_cell_length_a     4.17482
_cell_length_b     4.17482
_cell_length_c     7.16535
_cell_angle_alpha  73.03740
_cell_angle_beta   73.03740
_cell_angle_gamma  59.99440
_cell_volume       101.82716
_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 0.50000 0.50000 1.00000
  Be2 Be 0.33330 0.33330 0.99977 1.00000
  Be3 Be 0.66670 0.66670 0.00023 1.00000
  Be4 Be 0.58649 0.08002 0.74683 1.00000
  Be5 Be 0.08002 0.58649 0.74683 1.00000
  Be6 Be 0.58654 0.58654 0.74688 1.00000
  Be7 Be 0.41346 0.41346 0.25312 1.00000
  Be8 Be 0.41351 0.91998 0.25317 1.00000
  Be9 Be 0.91998 0.41351 0.25317 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.14639 0.14639 0.56108 1.00000
  Fe3 Fe 0.85361 0.85361 0.43892 1.00000
Get direct link