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Be4CoNiIr2

Alexandria ALEX

Alex-ID: agm047190047 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Be4CoNiIr2
Alex-ID
agm047190047
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
79.95
ų
Cell a
6.6453
Å
Cell b
6.6453
Å
Cell c
6.6453
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4CoNiIr2
Be
4.00 · 50.0%
Co
1.00 · 12.5%
Ni
1.00 · 12.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.5070
eV/atom
Corrected total energy
-49.5907
eV
Raw total energy
-49.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7684
Total magnetisation
0.4498
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Be2CoIr Be2NiIr

Computed at

2024-12-20 21:10:05

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: agm047190047).

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 agm047190047
data_agm047190047
_cell_length_a     6.64525
_cell_length_b     6.64525
_cell_length_c     6.64525
_cell_angle_alpha  33.57589
_cell_angle_beta   33.57589
_cell_angle_gamma  33.57589
_cell_volume       79.94766
_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 0.62393 0.62393 0.62393 1.00000
  Be2 Be 0.12607 0.12607 0.12607 1.00000
  Be3 Be 0.87393 0.87393 0.87393 1.00000
  Be4 Be 0.37607 0.37607 0.37607 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.25049 0.25049 0.25049 1.00000
  Ir2 Ir 0.74951 0.74951 0.74951 1.00000
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