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Be5FeIr6

Alexandria ALEX

Alex-ID: agm065168366 · Space group: Cmmm (#65)

Basic Information

Formula
Be5FeIr6
Alex-ID
agm065168366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
137.41
ų
Cell a
6.3403
Å
Cell b
6.3403
Å
Cell c
5.6840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5FeIr6
Be
5.00 · 41.7%
Fe
1.00 · 8.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4809
eV/atom
Corrected total energy
-86.0307
eV
Raw total energy
-86.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
6.3922
Total magnetisation
2.7200
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Be5FeIr6

Computed at

2025-01-30 18:55:41

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: agm065168366).

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 agm065168366
data_agm065168366
_cell_length_a     6.34029
_cell_length_b     6.34029
_cell_length_c     5.68401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03271
_cell_volume       137.40640
_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 0.66451 0.33549 0.00000 1.00000
  Be2 Be 0.33291 0.66709 0.50000 1.00000
  Be3 Be 0.00000 0.00000 0.00000 1.00000
  Be4 Be 0.66709 0.33291 0.50000 1.00000
  Be5 Be 0.33549 0.66451 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.83119 0.16881 0.24501 1.00000
  Ir2 Ir 0.83119 0.16881 0.75499 1.00000
  Ir3 Ir 0.50000 0.50000 0.75829 1.00000
  Ir4 Ir 0.50000 0.50000 0.24171 1.00000
  Ir5 Ir 0.16881 0.83119 0.24501 1.00000
  Ir6 Ir 0.16881 0.83119 0.75499 1.00000
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