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Ce8MoIr4

Alexandria ALEX

Alex-ID: agm097825005 · Space group: Cm (#8)

Basic Information

Formula
Ce8MoIr4
Alex-ID
agm097825005
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
307.23
ų
Cell a
4.7641
Å
Cell b
8.5337
Å
Cell c
8.8426
Å
α angle
58.83
°
β angle
89.98
°
γ angle
87.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8MoIr4
Ce
8.00 · 61.5%
Mo
1.00 · 7.7%
Ir
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-98.5166
eV
Raw total energy
-98.5166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
25.4223
Total magnetisation
0.6404
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Ce5Ir3 Ce7Ir3 Mo

Computed at

2025-06-16 23:13:28

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: agm097825005).

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 agm097825005
data_agm097825005
_cell_length_a     4.76409
_cell_length_b     8.53365
_cell_length_c     8.84256
_cell_angle_alpha  58.83248
_cell_angle_beta   89.98371
_cell_angle_gamma  87.55719
_cell_volume       307.22563
_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 0.26132 0.10208 0.23002 1.00000
  Ce2 Ce 0.32063 0.71308 0.14348 1.00000
  Ce3 Ce 0.30951 0.70203 0.64902 1.00000
  Ce4 Ce 0.26103 0.10222 0.66746 1.00000
  Ce5 Ce 0.72623 0.75430 0.37059 1.00000
  Ce6 Ce 0.75886 0.38096 0.30941 1.00000
  Ce7 Ce 0.75528 0.37307 0.81368 1.00000
  Ce8 Ce 0.72613 0.75472 0.87520 1.00000
  Mo1 Mo 0.34328 0.19524 0.90205 1.00000
  Ir1 Ir 0.86537 0.97343 0.01365 1.00000
  Ir2 Ir 0.15610 0.47738 0.01105 1.00000
  Ir3 Ir 0.15617 0.47741 0.51143 1.00000
  Ir4 Ir 0.86008 0.99408 0.50295 1.00000
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