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Be8Fe3Mo

Alexandria ALEX

Alex-ID: agm006020249 · Space group: P3m1 (#156)

Basic Information

Formula
Be8Fe3Mo
Alex-ID
agm006020249
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
107.71
ų
Cell a
4.2363
Å
Cell b
4.2363
Å
Cell c
6.9305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8Fe3Mo
Be
8.00 · 66.7%
Fe
3.00 · 25.0%
Mo
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-69.0275
eV
Raw total energy
-69.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8489
Total magnetisation
4.2752
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

Be2Fe Be2Mo

Computed at

2023-09-07 17:47:04.249407

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: agm006020249).

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 agm006020249
data_agm006020249
_cell_length_a     4.23632
_cell_length_b     4.23632
_cell_length_c     6.93046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.71327
_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 0.33333 0.66667 0.49685 1.00000
  Be2 Be 0.33333 0.66667 0.00341 1.00000
  Be3 Be 0.50295 0.00590 0.75754 1.00000
  Be4 Be 0.50295 0.49705 0.75754 1.00000
  Be5 Be 0.99410 0.49705 0.75754 1.00000
  Be6 Be 0.16330 0.32660 0.24263 1.00000
  Be7 Be 0.16330 0.83670 0.24263 1.00000
  Be8 Be 0.67340 0.83670 0.24263 1.00000
  Fe1 Fe 0.66667 0.33333 0.44203 1.00000
  Fe2 Fe 0.66667 0.33333 0.06155 1.00000
  Fe3 Fe 0.00000 0.00000 0.93643 1.00000
  Mo1 Mo 0.00000 0.00000 0.55930 1.00000
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