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Ce5(SbH2)2

Alexandria ALEX

Alex-ID: agm003364643 · Space group: C2/m (#12)

Basic Information

Formula
Ce5(SbH2)2
Alex-ID
agm003364643
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.73
ų
Cell a
6.3689
Å
Cell b
6.7328
Å
Cell c
6.6234
Å
α angle
88.59
°
β angle
61.26
°
γ angle
61.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(SbH2)2
Ce
5.00 · 45.5%
Sb
2.00 · 18.2%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2394
eV/atom
Formation energy
-0.4920
eV/atom
Corrected total energy
-56.2849
eV
Raw total energy
-56.2849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.3767
Total magnetisation
6.4008
μB

Additional Information

Prototype ID

A2B4C5_275_spg12

Decomposition

Ce3SbH4 Ce4Sb2H CeH2

Computed at

2022-02-05 05:22:19.314742

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: agm003364643).

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 agm003364643
data_agm003364643
_cell_length_a     6.36891
_cell_length_b     6.73275
_cell_length_c     6.62335
_cell_angle_alpha  88.58582
_cell_angle_beta   61.26284
_cell_angle_gamma  61.77210
_cell_volume       211.72565
_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 0.25756 0.20440 0.83007 1.00000
  Ce2 Ce 0.74244 0.79560 0.16993 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.70797 0.20440 0.83007 1.00000
  Ce5 Ce 0.29203 0.79560 0.16993 1.00000
  Sb1 Sb 0.29034 0.73601 0.68332 1.00000
  Sb2 Sb 0.70966 0.26399 0.31668 1.00000
  H1 H 0.35197 0.13271 0.16335 1.00000
  H2 H 0.64803 0.86729 0.83665 1.00000
  H3 H 0.80305 0.49449 0.89942 1.00000
  H4 H 0.19695 0.50551 0.10058 1.00000
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