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Ce5HoIr5

Alexandria ALEX

Alex-ID: agm003673852 · Space group: C2/m (#12)

Basic Information

Formula
Ce5HoIr5
Alex-ID
agm003673852
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.69
ų
Cell a
5.6744
Å
Cell b
6.9329
Å
Cell c
8.1100
Å
α angle
107.04
°
β angle
90.00
°
γ angle
114.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5HoIr5
Ce
5.00 · 45.5%
Ho
1.00 · 9.1%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.6555
eV/atom
Corrected total energy
-85.7635
eV
Raw total energy
-85.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.4721
Total magnetisation
1.4567
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ce5Ir3 Ho5Ir3 CeIr

Computed at

2022-04-09 11:20:40.432750

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: agm003673852).

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 agm003673852
data_agm003673852
_cell_length_a     5.67439
_cell_length_b     6.93293
_cell_length_c     8.10996
_cell_angle_alpha  107.03536
_cell_angle_beta   90.00000
_cell_angle_gamma  114.15676
_cell_volume       275.69408
_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 0.67154 0.34308 0.32832 1.00000
  Ce2 Ce 0.67061 0.34121 0.84285 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.32939 0.65879 0.15715 1.00000
  Ce5 Ce 0.32846 0.65692 0.67168 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83914 0.67827 0.17697 1.00000
  Ir2 Ir 0.83152 0.66305 0.65906 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.16848 0.33695 0.34094 1.00000
  Ir5 Ir 0.16086 0.32173 0.82303 1.00000
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