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Ce2AlCo(BIr2)2

Alexandria ALEX

Alex-ID: agm011369865 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2AlCo(BIr2)2
Alex-ID
agm011369865
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
291.07
ų
Cell a
9.4489
Å
Cell b
9.4489
Å
Cell c
3.2601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlCo(BIr2)2
Ce
4.00 · 20.0%
Al
2.00 · 10.0%
Co
2.00 · 10.0%
B
4.00 · 20.0%
Ir
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.6612
eV/atom
Corrected total energy
-156.2950
eV
Raw total energy
-156.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.3644
Total magnetisation
0.9134
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Ce2AlIr3 Ce(CoB)4 Ce(BIr)2 Ce2B2Ir5 AlIr

Computed at

2024-05-03 13:00:54.336683

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: agm011369865).

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 agm011369865
data_agm011369865
_cell_length_a     9.44893
_cell_length_b     9.44893
_cell_length_c     3.26012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.07141
_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
  Ce1 Ce 0.67574 0.17574 0.00000 1.00000
  Ce2 Ce 0.32426 0.82426 0.00000 1.00000
  Ce3 Ce 0.17574 0.32426 0.00000 1.00000
  Ce4 Ce 0.82426 0.67574 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  B1 B 0.11437 0.61437 0.00000 1.00000
  B2 B 0.88563 0.38563 0.00000 1.00000
  B3 B 0.61437 0.88563 0.00000 1.00000
  B4 B 0.38563 0.11437 0.00000 1.00000
  Ir1 Ir 0.56522 0.72471 0.50000 1.00000
  Ir2 Ir 0.43478 0.27529 0.50000 1.00000
  Ir3 Ir 0.06522 0.77529 0.50000 1.00000
  Ir4 Ir 0.93478 0.22471 0.50000 1.00000
  Ir5 Ir 0.27529 0.56522 0.50000 1.00000
  Ir6 Ir 0.72471 0.43478 0.50000 1.00000
  Ir7 Ir 0.22471 0.06522 0.50000 1.00000
  Ir8 Ir 0.77529 0.93478 0.50000 1.00000
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