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CeUGe2Ir5

Alexandria ALEX

Alex-ID: agm052019697 · Space group: P4/mmm (#123)

Basic Information

Formula
CeUGe2Ir5
Alex-ID
agm052019697
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.49
ų
Cell a
4.1267
Å
Cell b
4.1267
Å
Cell c
9.2484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeUGe2Ir5
Ce
1.00 · 11.1%
U
1.00 · 11.1%
Ge
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.6931
eV/atom
Corrected total energy
-76.9998
eV
Raw total energy
-76.9998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7967
Total magnetisation
0.9173
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ce(GeIr)2 UIr3

Computed at

2024-12-18 11:42:58

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: agm052019697).

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 agm052019697
data_agm052019697
_cell_length_a     4.12665
_cell_length_b     4.12665
_cell_length_c     9.24838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.49325
_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 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.13430 1.00000
  Ge2 Ge 0.00000 0.00000 0.86570 1.00000
  Ir1 Ir 0.50000 0.00000 0.28640 1.00000
  Ir2 Ir 0.00000 0.50000 0.28640 1.00000
  Ir3 Ir 0.50000 0.00000 0.71360 1.00000
  Ir4 Ir 0.00000 0.50000 0.71360 1.00000
  Ir5 Ir 0.00000 0.00000 0.50000 1.00000
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