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Ca2Ce2Sb3

Alexandria ALEX

Alex-ID: agm010057500 · Space group: I2_13 (#199)

Basic Information

Formula
Ca2Ce2Sb3
Alex-ID
agm010057500
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
431.60
ų
Cell a
8.2459
Å
Cell b
8.2459
Å
Cell c
8.2459
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce2Sb3
Ca
4.00 · 28.6%
Ce
4.00 · 28.6%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.9790
eV/atom
Corrected total energy
-70.1843
eV
Raw total energy
-70.1843
eV

Electronic Structure

Indirect band gap
0.0268
eV
Direct band gap
0.0284
eV
DOS at Fermi level
31.2116
Total magnetisation
6.0631
μB

Additional Information

Prototype ID

A2B2C3_35_spg199

Decomposition

Ce4Sb3 Ca5Sb3 CeSb

Computed at

2024-05-10 23:32:46.671883

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: agm010057500).

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 agm010057500
data_agm010057500
_cell_length_a     8.24586
_cell_length_b     8.24586
_cell_length_c     8.24586
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       431.60427
_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
  Ca1 Ca 0.50000 0.00000 0.35284 1.00000
  Ca2 Ca 0.35284 0.50000 0.00000 1.00000
  Ca3 Ca 0.14716 0.14716 0.14716 1.00000
  Ca4 Ca 0.00000 0.35284 0.50000 1.00000
  Ce1 Ce 0.85308 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.85308 1.00000
  Ce3 Ce 0.64692 0.64692 0.64692 1.00000
  Ce4 Ce 0.00000 0.85308 0.50000 1.00000
  Sb1 Sb 0.37721 0.25000 0.62721 1.00000
  Sb2 Sb 0.12279 0.75000 0.87279 1.00000
  Sb3 Sb 0.87279 0.12279 0.75000 1.00000
  Sb4 Sb 0.62721 0.37721 0.25000 1.00000
  Sb5 Sb 0.75000 0.87279 0.12279 1.00000
  Sb6 Sb 0.25000 0.62721 0.37721 1.00000
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