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CeAs2Ir3

Alexandria ALEX

Alex-ID: agm005873589 · Space group: C2/m (#12)

Basic Information

Formula
CeAs2Ir3
Alex-ID
agm005873589
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.22
ų
Cell a
4.0600
Å
Cell b
8.5000
Å
Cell c
9.9410
Å
α angle
107.25
°
β angle
90.00
°
γ angle
103.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAs2Ir3
Ce
3.00 · 16.7%
As
6.00 · 33.3%
Ir
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.6058
eV/atom
Corrected total energy
-136.3527
eV
Raw total energy
-136.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.5454
Total magnetisation
1.4209
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

CeAsIr CeIr3 As2Ir

Computed at

2023-08-07 05:10:34.854523

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: agm005873589).

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 agm005873589
data_agm005873589
_cell_length_a     4.05999
_cell_length_b     8.50000
_cell_length_c     9.94098
_cell_angle_alpha  107.25238
_cell_angle_beta   90.00006
_cell_angle_gamma  103.81718
_cell_volume       317.21721
_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 0.15786 0.31572 0.69984 1.00000
  Ce2 Ce 0.84214 0.68428 0.30016 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  As1 As 0.19541 0.39084 0.12641 1.00000
  As2 As 0.80459 0.60916 0.87359 1.00000
  As3 As 0.45964 0.91928 0.21977 1.00000
  As4 As 0.54036 0.08072 0.78023 1.00000
  As5 As 0.36283 0.72565 0.54361 1.00000
  As6 As 0.63717 0.27435 0.45639 1.00000
  Ir1 Ir 0.04203 0.08406 0.32787 1.00000
  Ir2 Ir 0.95797 0.91594 0.67213 1.00000
  Ir3 Ir 0.22170 0.44340 0.38988 1.00000
  Ir4 Ir 0.77830 0.55660 0.61012 1.00000
  Ir5 Ir 0.62038 0.24076 0.20442 1.00000
  Ir6 Ir 0.37962 0.75924 0.79558 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.32121 0.64242 0.04185 1.00000
  Ir9 Ir 0.67879 0.35758 0.95815 1.00000
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