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Ce4Sb8Ir3

Alexandria ALEX

Alex-ID: agm005708133 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce4Sb8Ir3
Alex-ID
agm005708133
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
374.46
ų
Cell a
4.4162
Å
Cell b
4.4162
Å
Cell c
19.2006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Sb8Ir3
Ce
4.00 · 26.7%
Sb
8.00 · 53.3%
Ir
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.7058
eV/atom
Corrected total energy
-93.8851
eV
Raw total energy
-93.8851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0681
Total magnetisation
0.8571
μB

Additional Information

Prototype ID

A3B4C8_1_spg115

Decomposition

CeSbIr Ce3Sb4 Sb2Ir

Computed at

2023-06-29 20:03:59.315409

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: agm005708133).

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 agm005708133
data_agm005708133
_cell_length_a     4.41616
_cell_length_b     4.41616
_cell_length_c     19.20064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       374.45967
_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 0.00000 0.37710 1.00000
  Ce2 Ce 0.50000 0.00000 0.88720 1.00000
  Ce3 Ce 0.00000 0.50000 0.11280 1.00000
  Ce4 Ce 1.00000 0.50000 0.62290 1.00000
  Sb1 Sb 0.50000 0.00000 0.07364 1.00000
  Sb2 Sb 0.50000 0.00000 0.58417 1.00000
  Sb3 Sb 0.00000 0.50000 0.41583 1.00000
  Sb4 Sb 1.00000 0.50000 0.92636 1.00000
  Sb5 Sb 0.50000 0.50000 0.24519 1.00000
  Sb6 Sb 0.50000 0.50000 0.75481 1.00000
  Sb7 Sb 0.00000 0.00000 0.24532 1.00000
  Sb8 Sb 1.00000 0.00000 0.75468 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
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