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Ce6InSb

Alexandria ALEX

Alex-ID: agm005773355 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce6InSb
Alex-ID
agm005773355
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
217.91
ų
Cell a
4.7829
Å
Cell b
4.7830
Å
Cell c
9.5255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6InSb
Ce
6.00 · 75.0%
In
1.00 · 12.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.3760
eV/atom
Corrected total energy
-45.5029
eV
Raw total energy
-45.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.9766
Total magnetisation
5.3599
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Ce3Sb Ce2In Ce

Computed at

2023-07-24 21:54:35.726020

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: agm005773355).

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 agm005773355
data_agm005773355
_cell_length_a     4.78286
_cell_length_b     4.78304
_cell_length_c     9.52546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.91031
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.24552 1.00000
  Ce4 Ce 0.50000 0.00000 0.75448 1.00000
  Ce5 Ce 0.00000 0.50000 0.24552 1.00000
  Ce6 Ce 0.00000 0.50000 0.75448 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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