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Be8AlFe6

Alexandria ALEX

Alex-ID: agm072391275 · Space group: P-1 (#2)

Basic Information

Formula
Be8AlFe6
Alex-ID
agm072391275
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.54
ų
Cell a
4.3204
Å
Cell b
6.2564
Å
Cell c
6.3241
Å
α angle
112.95
°
β angle
99.53
°
γ angle
108.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8AlFe6
Be
8.00 · 53.3%
Al
1.00 · 6.7%
Fe
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.1646
eV/atom
Corrected total energy
-86.8000
eV
Raw total energy
-86.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.0370
Total magnetisation
10.1378
μB

Additional Information

Prototype ID

AB6C8_1076_spg1

Decomposition

AlFe AlFe4 Be2Fe

Computed at

2024-10-05 10:46:18.205575

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: agm072391275).

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 agm072391275
data_agm072391275
_cell_length_a     4.32040
_cell_length_b     6.25640
_cell_length_c     6.32411
_cell_angle_alpha  112.95350
_cell_angle_beta   99.53144
_cell_angle_gamma  108.72597
_cell_volume       140.54293
_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 0.18481 0.39524 0.68498 1.00000
  Be2 Be 0.81519 0.60476 0.31502 1.00000
  Be3 Be 0.97330 0.64766 0.65503 1.00000
  Be4 Be 0.60739 0.21737 0.03640 1.00000
  Be5 Be 0.24814 0.84753 0.29147 1.00000
  Be6 Be 0.02670 0.35234 0.34497 1.00000
  Be7 Be 0.39261 0.78263 0.96360 1.00000
  Be8 Be 0.75186 0.15247 0.70853 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.19819 0.03293 0.67160 1.00000
  Fe2 Fe 0.50285 0.27520 0.42152 1.00000
  Fe3 Fe 0.74967 0.54191 0.91564 1.00000
  Fe4 Fe 0.80181 0.96707 0.32840 1.00000
  Fe5 Fe 0.49715 0.72480 0.57848 1.00000
  Fe6 Fe 0.25033 0.45809 0.08436 1.00000
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