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CeGe2IrOs

Alexandria ALEX

Alex-ID: agm005016848 · Space group: I-4m2 (#119)

Basic Information

Formula
CeGe2IrOs
Alex-ID
agm005016848
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
91.86
ų
Cell a
4.2442
Å
Cell b
4.2442
Å
Cell c
5.9172
Å
α angle
111.02
°
β angle
111.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGe2IrOs
Ce
1.00 · 20.0%
Ge
2.00 · 40.0%
Ir
1.00 · 20.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.5895
eV/atom
Corrected total energy
-38.2070
eV
Raw total energy
-38.2070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.1209
Total magnetisation
0.5266
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

CeGe2Ir Os

Computed at

2022-07-04 06:53:30.379749

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: agm005016848).

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 agm005016848
data_agm005016848
_cell_length_a     4.24420
_cell_length_b     4.24420
_cell_length_c     5.91718
_cell_angle_alpha  111.01631
_cell_angle_beta   111.01631
_cell_angle_gamma  90.00000
_cell_volume       91.86110
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.62556 0.62556 0.25111 1.00000
  Ge2 Ge 0.37444 0.37444 0.74889 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
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