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Ce3Sb4Ir3

Alexandria ALEX

Alex-ID: agm005682152 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ce3Sb4Ir3
Alex-ID
agm005682152
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
468.27
ų
Cell a
8.4730
Å
Cell b
8.4730
Å
Cell c
8.4730
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sb4Ir3
Ce
6.00 · 30.0%
Sb
8.00 · 40.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.8208
eV/atom
Corrected total energy
-138.1634
eV
Raw total energy
-138.1634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.1223
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

CeSbIr Ce3Sb4 Sb2Ir

Computed at

2023-06-29 09:06:50.871649

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: agm005682152).

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 agm005682152
data_agm005682152
_cell_length_a     8.47303
_cell_length_b     8.47304
_cell_length_c     8.47304
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       468.26874
_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 0.62500 0.75000 0.87500 1.00000
  Ce2 Ce 0.87500 0.25000 0.62500 1.00000
  Ce3 Ce 0.12500 0.37500 0.25000 1.00000
  Ce4 Ce 0.37500 0.12500 0.75000 1.00000
  Ce5 Ce 0.25000 0.87500 0.12500 1.00000
  Ce6 Ce 0.75000 0.62500 0.37500 1.00000
  Sb1 Sb 0.00000 0.00000 0.33236 1.00000
  Sb2 Sb 0.50000 0.33236 0.50000 1.00000
  Sb3 Sb 0.66764 0.16764 0.16764 1.00000
  Sb4 Sb 0.00000 0.00000 0.83236 1.00000
  Sb5 Sb 0.83236 0.50000 1.00000 1.00000
  Sb6 Sb 0.50000 0.83236 0.50000 1.00000
  Sb7 Sb 0.33236 0.50000 1.00000 1.00000
  Sb8 Sb 0.16764 0.66764 0.66764 1.00000
  Ir1 Ir 0.12500 0.75000 0.37500 1.00000
  Ir2 Ir 0.37500 0.25000 0.12500 1.00000
  Ir3 Ir 0.62500 0.87500 0.25000 1.00000
  Ir4 Ir 0.87500 0.62500 0.75000 1.00000
  Ir5 Ir 0.25000 0.37500 0.62500 1.00000
  Ir6 Ir 0.75000 0.12500 0.87500 1.00000
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