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CaCe3(SmSe3)2

Alexandria ALEX

Alex-ID: agm004607236 · Space group: C2/m (#12)

Basic Information

Formula
CaCe3(SmSe3)2
Alex-ID
agm004607236
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.79
ų
Cell a
4.1748
Å
Cell b
8.4402
Å
Cell c
9.4054
Å
α angle
103.47
°
β angle
102.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3(SmSe3)2
Ca
1.00 · 8.3%
Ce
3.00 · 25.0%
Sm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-1.8358
eV/atom
Corrected total energy
-72.2241
eV
Raw total energy
-72.2241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.5266
Total magnetisation
3.4341
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CaCe3(SmSe2)4 CeSe CaSe

Computed at

2022-06-26 17:43:25.050919

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: agm004607236).

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 agm004607236
data_agm004607236
_cell_length_a     4.17480
_cell_length_b     8.44024
_cell_length_c     9.40544
_cell_angle_alpha  103.47224
_cell_angle_beta   102.82274
_cell_angle_gamma  90.00000
_cell_volume       313.78878
_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 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.83239 0.16795 0.66477 1.00000
  Ce3 Ce 0.16761 0.83205 0.33523 1.00000
  Sm1 Sm 0.83113 0.66244 0.66226 1.00000
  Sm2 Sm 0.16887 0.33756 0.33774 1.00000
  Se1 Se 0.33577 0.91541 0.67155 1.00000
  Se2 Se 0.66627 0.58159 0.33254 1.00000
  Se3 Se 0.66423 0.08459 0.32845 1.00000
  Se4 Se 0.00126 0.24535 0.00252 1.00000
  Se5 Se 0.99874 0.75465 0.99748 1.00000
  Se6 Se 0.33373 0.41841 0.66746 1.00000
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