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Fe3B2Ru3

Alexandria ALEX

Alex-ID: agm010078458 · Space group: Cmcm (#63)

Basic Information

Formula
Fe3B2Ru3
Alex-ID
agm010078458
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.66
ų
Cell a
5.6077
Å
Cell b
5.6077
Å
Cell c
11.4486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3B2Ru3
Fe
6.00 · 37.5%
B
4.00 · 25.0%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-134.1726
eV
Raw total energy
-134.1726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
16.0415
Total magnetisation
15.1356
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

BRu Fe2B Ru

Computed at

2024-05-28 09:13:08.201555

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: agm010078458).

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 agm010078458
data_agm010078458
_cell_length_a     5.60772
_cell_length_b     5.60772
_cell_length_c     11.44859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.88071
_cell_volume       180.65764
_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
  Fe1 Fe 0.49787 0.50213 0.86868 1.00000
  Fe2 Fe 0.50213 0.49787 0.36868 1.00000
  Fe3 Fe 0.49787 0.50213 0.63132 1.00000
  Fe4 Fe 0.50213 0.49787 0.13132 1.00000
  Fe5 Fe 0.85626 0.14374 0.75000 1.00000
  Fe6 Fe 0.14374 0.85626 0.25000 1.00000
  B1 B 0.70707 0.29293 0.37586 1.00000
  B2 B 0.29293 0.70707 0.87586 1.00000
  B3 B 0.70707 0.29293 0.12414 1.00000
  B4 B 0.29293 0.70707 0.62414 1.00000
  Ru1 Ru 0.85899 0.14101 0.00172 1.00000
  Ru2 Ru 0.14101 0.85899 0.50172 1.00000
  Ru3 Ru 0.85899 0.14101 0.49828 1.00000
  Ru4 Ru 0.14101 0.85899 0.99828 1.00000
  Ru5 Ru 0.14389 0.85611 0.75000 1.00000
  Ru6 Ru 0.85611 0.14389 0.25000 1.00000
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