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BeFeC

Alexandria ALEX

Alex-ID: agm002014480 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
BeFeC
Alex-ID
agm002014480
Elements
3
Sites
3
Space group
R3m (#160)
Crystal system
trigonal
Volume
23.72
ų
Cell a
2.8974
Å
Cell b
3.6668
Å
Cell c
2.8972
Å
α angle
113.29
°
β angle
120.01
°
γ angle
66.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeFeC
Be
1.00 · 33.3%
C
1.00 · 33.3%
Fe
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2719
eV/atom
Formation energy
0.1288
eV/atom
Corrected total energy
-21.0263
eV
Raw total energy
-21.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.4483
Total magnetisation
0.6053
μB

Additional Information

Prototype ID

ABC_465_spg44

Decomposition

Be2Fe C Fe

Computed at

2021-09-17 13:33:36

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: agm002014480).

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 agm002014480
data_agm002014480
_cell_length_a     2.89744
_cell_length_b     3.66681
_cell_length_c     2.89724
_cell_angle_alpha  113.28871
_cell_angle_beta   120.00805
_cell_angle_gamma  66.71142
_cell_volume       23.71573
_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 0.42950 0.46496 0.77843 1.00000
  C1 C 0.70870 0.62711 0.49925 1.00000
  Fe1 Fe 0.92801 0.96927 0.27998 1.00000
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