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Ce3Ge8Ir3

Alexandria ALEX

Alex-ID: agm003375752 · Space group: Immm (#71)

Basic Information

Formula
Ce3Ge8Ir3
Alex-ID
agm003375752
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.62
ų
Cell a
4.1866
Å
Cell b
8.3802
Å
Cell c
8.3802
Å
α angle
78.38
°
β angle
75.53
°
γ angle
75.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ge8Ir3
Ce
3.00 · 21.4%
Ge
8.00 · 57.1%
Ir
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
-0.4689
eV/atom
Corrected total energy
-87.8880
eV
Raw total energy
-87.8880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.1654
Total magnetisation
1.2188
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

CeGe3Ir CeGe2Ir

Computed at

2022-02-09 00:13:49.725425

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: agm003375752).

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 agm003375752
data_agm003375752
_cell_length_a     4.18664
_cell_length_b     8.38020
_cell_length_c     8.38020
_cell_angle_alpha  78.37623
_cell_angle_beta   75.53471
_cell_angle_gamma  75.53471
_cell_volume       272.62229
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.81448 0.18552 0.18552 1.00000
  Ce3 Ce 0.18552 0.81448 0.81448 1.00000
  Ge1 Ge 0.62374 0.07960 0.67293 1.00000
  Ge2 Ge 0.37626 0.92040 0.32707 1.00000
  Ge3 Ge 0.62374 0.67293 0.07960 1.00000
  Ge4 Ge 0.37626 0.32707 0.92040 1.00000
  Ge5 Ge 0.84712 0.77850 0.52726 1.00000
  Ge6 Ge 0.15288 0.22150 0.47274 1.00000
  Ge7 Ge 0.84712 0.52726 0.77850 1.00000
  Ge8 Ge 0.15288 0.47274 0.22150 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.80036 0.19964 1.00000
  Ir3 Ir 0.00000 0.19964 0.80036 1.00000
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