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Ce6InSb5

Alexandria ALEX

Alex-ID: agm003678050 · Space group: C2/m (#12)

Basic Information

Formula
Ce6InSb5
Alex-ID
agm003678050
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.73
ų
Cell a
7.7799
Å
Cell b
7.7930
Å
Cell c
7.7949
Å
α angle
60.01
°
β angle
80.37
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6InSb5
Ce
6.00 · 50.0%
In
1.00 · 8.3%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.8527
eV/atom
Corrected total energy
-69.2173
eV
Raw total energy
-69.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
38.5153
Total magnetisation
4.1477
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CeIn CeSb

Computed at

2022-04-09 23:23:38.624136

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: agm003678050).

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 agm003678050
data_agm003678050
_cell_length_a     7.77994
_cell_length_b     7.79299
_cell_length_c     7.79487
_cell_angle_alpha  60.00798
_cell_angle_beta   80.37401
_cell_angle_gamma  70.45709
_cell_volume       385.73248
_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 0.74885 0.08362 0.33780 1.00000
  Ce2 Ce 0.25115 0.57858 0.33780 1.00000
  Ce3 Ce 0.25211 0.25374 1.00000 1.00000
  Ce4 Ce 0.74789 0.74626 0.00000 1.00000
  Ce5 Ce 0.74885 0.42142 0.66220 1.00000
  Ce6 Ce 0.25115 0.91638 0.66220 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.16621 0.66758 1.00000
  Sb2 Sb 1.00000 0.33351 0.33299 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66649 0.66701 1.00000
  Sb5 Sb 0.50000 0.83379 0.33242 1.00000
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