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Be17FeRu

Alexandria ALEX

Alex-ID: agm005753654 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Be17FeRu
Alex-ID
agm005753654
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
155.99
ų
Cell a
5.4245
Å
Cell b
5.4245
Å
Cell c
5.4245
Å
α angle
82.65
°
β angle
82.65
°
γ angle
82.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be17FeRu
Be
17.00 · 89.5%
Fe
1.00 · 5.3%
Ru
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-83.5939
eV
Raw total energy
-83.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2990
Total magnetisation
0.9815
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Be12Ru Be24Fe5 Be

Computed at

2023-07-11 15:41:15.511302

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: agm005753654).

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 agm005753654
data_agm005753654
_cell_length_a     5.42450
_cell_length_b     5.42450
_cell_length_c     5.42450
_cell_angle_alpha  82.65286
_cell_angle_beta   82.65287
_cell_angle_gamma  82.65287
_cell_volume       155.99467
_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 0.30596 0.00174 0.69222 1.00000
  Be2 Be 0.69222 0.30596 0.00174 1.00000
  Be3 Be 0.00174 0.69222 0.30596 1.00000
  Be4 Be 0.30596 0.69222 0.00174 1.00000
  Be5 Be 0.00174 0.30596 0.69222 1.00000
  Be6 Be 0.69222 0.00174 0.30596 1.00000
  Be7 Be 0.34982 0.83784 0.34982 1.00000
  Be8 Be 0.34982 0.34982 0.83784 1.00000
  Be9 Be 0.83784 0.34982 0.34982 1.00000
  Be10 Be 0.64997 0.16021 0.64997 1.00000
  Be11 Be 0.64997 0.64997 0.16021 1.00000
  Be12 Be 0.16021 0.64997 0.64997 1.00000
  Be13 Be 0.99908 0.49980 0.99908 1.00000
  Be14 Be 0.99908 0.99908 0.49980 1.00000
  Be15 Be 0.49980 0.99908 0.99908 1.00000
  Be16 Be 0.89825 0.89825 0.89825 1.00000
  Be17 Be 0.10430 0.10430 0.10430 1.00000
  Fe1 Fe 0.33917 0.33917 0.33917 1.00000
  Ru1 Ru 0.66284 0.66284 0.66284 1.00000
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