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CaCe3(SmSb3)2

Alexandria ALEX

Alex-ID: agm032174147 · Space group: C2/m (#12)

Basic Information

Formula
CaCe3(SmSb3)2
Alex-ID
agm032174147
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.52
ų
Cell a
10.0357
Å
Cell b
10.0357
Å
Cell c
8.9807
Å
α angle
77.48
°
β angle
102.52
°
γ angle
154.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3(SmSb3)2
Ca
1.00 · 8.3%
Ce
3.00 · 25.0%
Sm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.0713
eV/atom
Corrected total energy
-66.8411
eV
Raw total energy
-66.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
15.7677
Total magnetisation
1.8096
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

CaCe2Sb3 CeSm2Sb3

Computed at

2025-03-10 17:06:22

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: agm032174147).

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 agm032174147
data_agm032174147
_cell_length_a     10.03573
_cell_length_b     10.03573
_cell_length_c     8.98067
_cell_angle_alpha  77.48406
_cell_angle_beta   102.51594
_cell_angle_gamma  154.07670
_cell_volume       385.51527
_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 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16535 0.83465 0.83452 1.00000
  Ce3 Ce 0.83465 0.16535 0.16548 1.00000
  Sm1 Sm 0.16659 0.83341 0.33315 1.00000
  Sm2 Sm 0.83341 0.16659 0.66685 1.00000
  Sb1 Sb 0.66846 0.33154 0.08482 1.00000
  Sb2 Sb 0.33343 0.66657 0.41597 1.00000
  Sb3 Sb 0.33154 0.66846 0.91518 1.00000
  Sb4 Sb 0.99982 0.00018 0.74461 1.00000
  Sb5 Sb 0.00018 0.99982 0.25539 1.00000
  Sb6 Sb 0.66657 0.33343 0.58403 1.00000
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