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Ce5As5Ir

Alexandria ALEX

Alex-ID: agm003673809 · Space group: C2/m (#12)

Basic Information

Formula
Ce5As5Ir
Alex-ID
agm003673809
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.03
ų
Cell a
5.8717
Å
Cell b
7.2729
Å
Cell c
8.3050
Å
α angle
106.71
°
β angle
90.00
°
γ angle
113.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5As5Ir
Ce
5.00 · 45.5%
As
5.00 · 45.5%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3295
eV/atom
Formation energy
-0.9868
eV/atom
Corrected total energy
-72.6323
eV
Raw total energy
-72.6323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.8975
Total magnetisation
2.1590
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

CeAsIr CeAs

Computed at

2022-04-09 10:55:05.797301

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: agm003673809).

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 agm003673809
data_agm003673809
_cell_length_a     5.87170
_cell_length_b     7.27286
_cell_length_c     8.30495
_cell_angle_alpha  106.71184
_cell_angle_beta   90.00000
_cell_angle_gamma  113.80793
_cell_volume       308.03180
_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 0.84592 0.69184 0.16678 1.00000
  Ce2 Ce 0.83874 0.67748 0.67172 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.16126 0.32252 0.32828 1.00000
  Ce5 Ce 0.15408 0.30816 0.83322 1.00000
  As1 As 0.68181 0.36362 0.33020 1.00000
  As2 As 0.67187 0.34375 0.84279 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.32813 0.65625 0.15721 1.00000
  As5 As 0.31819 0.63638 0.66980 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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