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CeGe2Ir3

Alexandria ALEX

Alex-ID: agm005852307 · Space group: C2/m (#12)

Basic Information

Formula
CeGe2Ir3
Alex-ID
agm005852307
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.09
ų
Cell a
4.0576
Å
Cell b
8.5310
Å
Cell c
9.8692
Å
α angle
107.19
°
β angle
90.00
°
γ angle
103.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGe2Ir3
Ce
3.00 · 16.7%
Ge
6.00 · 33.3%
Ir
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.6398
eV/atom
Corrected total energy
-136.7720
eV
Raw total energy
-136.7720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.1439
Total magnetisation
0.0083
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Ce4Ge9Ir13 CeIr2 Ce(GeIr)2

Computed at

2023-08-18 02:52:32.451480

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: agm005852307).

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 agm005852307
data_agm005852307
_cell_length_a     4.05762
_cell_length_b     8.53100
_cell_length_c     9.86923
_cell_angle_alpha  107.19295
_cell_angle_beta   90.00000
_cell_angle_gamma  103.75769
_cell_volume       316.08919
_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 0.16172 0.32344 0.70482 1.00000
  Ce2 Ce 0.83828 0.67656 0.29518 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.19431 0.38861 0.12553 1.00000
  Ge2 Ge 0.80569 0.61139 0.87447 1.00000
  Ge3 Ge 0.46249 0.92497 0.22297 1.00000
  Ge4 Ge 0.53751 0.07503 0.77703 1.00000
  Ge5 Ge 0.36243 0.72486 0.54474 1.00000
  Ge6 Ge 0.63757 0.27514 0.45526 1.00000
  Ir1 Ir 0.04363 0.08727 0.32966 1.00000
  Ir2 Ir 0.95637 0.91273 0.67034 1.00000
  Ir3 Ir 0.21862 0.43724 0.39105 1.00000
  Ir4 Ir 0.78138 0.56276 0.60895 1.00000
  Ir5 Ir 0.61953 0.23906 0.19618 1.00000
  Ir6 Ir 0.38047 0.76094 0.80382 1.00000
  Ir7 Ir 0.50000 0.00000 0.50000 1.00000
  Ir8 Ir 0.32207 0.64414 0.04502 1.00000
  Ir9 Ir 0.67793 0.35586 0.95498 1.00000
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