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Ce3(Ge2Ir)2

Alexandria ALEX

Alex-ID: agm005597014 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(Ge2Ir)2
Alex-ID
agm005597014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.10
ų
Cell a
4.3284
Å
Cell b
5.9149
Å
Cell c
8.2816
Å
α angle
104.45
°
β angle
90.00
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(Ge2Ir)2
Ce
3.00 · 33.3%
Ge
4.00 · 44.4%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-61.2470
eV
Raw total energy
-61.2470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
7.3065
Total magnetisation
0.3176
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

Ce2Ge2Ir CeGe2Ir

Computed at

2023-06-27 02:53:53.995151

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: agm005597014).

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 agm005597014
data_agm005597014
_cell_length_a     4.32841
_cell_length_b     5.91491
_cell_length_c     8.28165
_cell_angle_alpha  104.45028
_cell_angle_beta   90.00000
_cell_angle_gamma  111.46235
_cell_volume       190.09995
_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 0.67462 0.34924 0.65374 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.32538 0.65076 0.34626 1.00000
  Ge1 Ge 0.71423 0.42846 0.05489 1.00000
  Ge2 Ge 0.28577 0.57153 0.94511 1.00000
  Ge3 Ge 0.96305 0.92609 0.62954 1.00000
  Ge4 Ge 0.03695 0.07391 0.37046 1.00000
  Ir1 Ir 0.61234 0.22468 0.28752 1.00000
  Ir2 Ir 0.38766 0.77532 0.71248 1.00000
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