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Be7Fe2Mo3

Alexandria ALEX

Alex-ID: agm101500039 · Space group: R-3m (#166)

Basic Information

Formula
Be7Fe2Mo3
Alex-ID
agm101500039
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.63
ų
Cell a
7.6446
Å
Cell b
7.6446
Å
Cell c
7.6446
Å
α angle
34.02
°
β angle
34.02
°
γ angle
34.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be7Fe2Mo3
Be
7.00 · 58.3%
Fe
2.00 · 16.7%
Mo
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.1588
eV/atom
Corrected total energy
-77.4081
eV
Raw total energy
-77.4081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
5.8198
Total magnetisation
3.5769
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Be2Fe Fe Be2Mo

Computed at

2025-05-15 16:03:00

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: agm101500039).

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 agm101500039
data_agm101500039
_cell_length_a     7.64458
_cell_length_b     7.64458
_cell_length_c     7.64458
_cell_angle_alpha  34.01646
_cell_angle_beta   34.01646
_cell_angle_gamma  34.01646
_cell_volume       124.63141
_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 0.41137 0.41137 0.92133 1.00000
  Be3 Be 0.92133 0.41137 0.41137 1.00000
  Be4 Be 0.41137 0.92133 0.41137 1.00000
  Be5 Be 0.58863 0.58863 0.07867 1.00000
  Be6 Be 0.58863 0.07867 0.58863 1.00000
  Be7 Be 0.07867 0.58863 0.58863 1.00000
  Fe1 Fe 0.66555 0.66555 0.66555 1.00000
  Fe2 Fe 0.33445 0.33445 0.33445 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.85334 0.85334 0.85334 1.00000
  Mo3 Mo 0.14666 0.14666 0.14666 1.00000
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