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Be3FeRu

Alexandria ALEX

Alex-ID: agm005773705 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Be3FeRu
Alex-ID
agm005773705
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
96.12
ų
Cell a
4.2640
Å
Cell b
4.1877
Å
Cell c
5.4601
Å
α angle
90.00
°
β angle
99.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3FeRu
Be
6.00 · 60.0%
Fe
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-59.6028
eV
Raw total energy
-59.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.3789
Total magnetisation
3.4942
μB

Additional Information

Prototype ID

ABC3_1060_spg11

Decomposition

Be2Fe Be3Ru2 Fe

Computed at

2023-07-02 22:30:48.869010

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: agm005773705).

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 agm005773705
data_agm005773705
_cell_length_a     4.26405
_cell_length_b     4.18774
_cell_length_c     5.46007
_cell_angle_alpha  90.00000
_cell_angle_beta   99.65867
_cell_angle_gamma  90.00000
_cell_volume       96.11687
_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 0.72444 0.75000 0.73271 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.50000 0.00000 0.00000 1.00000
  Be4 Be 0.27556 0.25000 0.26729 1.00000
  Be5 Be 0.43249 0.25000 0.66039 1.00000
  Be6 Be 0.56751 0.75000 0.33961 1.00000
  Fe1 Fe 0.01861 0.75000 0.12223 1.00000
  Fe2 Fe 0.98139 0.25000 0.87777 1.00000
  Ru1 Ru 0.81084 0.25000 0.39363 1.00000
  Ru2 Ru 0.18916 0.75000 0.60637 1.00000
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