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Ce4SbIr2

Alexandria ALEX

Alex-ID: agm003454591 · Space group: I-42d (#122)

Basic Information

Formula
Ce4SbIr2
Alex-ID
agm003454591
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
359.19
ų
Cell a
7.7582
Å
Cell b
7.7584
Å
Cell c
7.7754
Å
α angle
107.40
°
β angle
107.40
°
γ angle
113.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SbIr2
Ce
8.00 · 57.1%
Sb
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.7001
eV/atom
Corrected total energy
-100.9615
eV
Raw total energy
-100.9614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
34.0112
Total magnetisation
4.0915
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Ce5Sb2Ir CeIr

Computed at

2022-02-19 17:40:56.584806

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: agm003454591).

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 agm003454591
data_agm003454591
_cell_length_a     7.75820
_cell_length_b     7.75845
_cell_length_c     7.77541
_cell_angle_alpha  107.39736
_cell_angle_beta   107.39826
_cell_angle_gamma  113.61974
_cell_volume       359.18957
_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 0.84765 0.24446 0.24885 1.00000
  Ce2 Ce 0.25562 0.50604 0.10481 1.00000
  Ce3 Ce 0.99563 0.59882 0.75115 1.00000
  Ce4 Ce 0.75594 0.00576 0.60493 1.00000
  Ce5 Ce 0.40079 0.15101 0.39506 1.00000
  Ce6 Ce 0.40124 0.15086 0.89521 1.00000
  Ce7 Ce 0.49445 0.59742 0.74867 1.00000
  Ce8 Ce 0.84872 0.74573 0.25132 1.00000
  Sb1 Sb 0.24992 0.74992 0.50002 1.00000
  Sb2 Sb 0.99991 0.99990 0.99998 1.00000
  Ir1 Ir 0.75411 0.37555 0.87949 1.00000
  Ir2 Ir 0.49604 0.87459 0.12049 1.00000
  Ir3 Ir 0.62531 0.50402 0.37939 1.00000
  Ir4 Ir 0.12466 0.24592 0.62063 1.00000
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