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CaCe3(SmBi3)2

Alexandria ALEX

Alex-ID: agm040497749 · Space group: C2/m (#12)

Basic Information

Formula
CaCe3(SmBi3)2
Alex-ID
agm040497749
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.81
ų
Cell a
10.2405
Å
Cell b
10.2405
Å
Cell c
9.1646
Å
α angle
77.51
°
β angle
102.49
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe3(SmBi3)2
Ca
1.00 · 8.3%
Ce
3.00 · 25.0%
Sm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.8371
eV/atom
Corrected total energy
-62.5820
eV
Raw total energy
-62.5820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.7104
Total magnetisation
1.8787
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

CaCe2Bi3 CeSm2Bi3

Computed at

2025-02-06 23:36:42

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: agm040497749).

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 agm040497749
data_agm040497749
_cell_length_a     10.24048
_cell_length_b     10.24048
_cell_length_c     9.16456
_cell_angle_alpha  77.51324
_cell_angle_beta   102.48676
_cell_angle_gamma  154.06765
_cell_volume       409.80769
_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 0.16534 0.83466 0.83448 1.00000
  Ce3 Ce 0.83466 0.16534 0.16552 1.00000
  Sm1 Sm 0.16646 0.83354 0.33290 1.00000
  Sm2 Sm 0.83354 0.16646 0.66710 1.00000
  Bi1 Bi 0.66818 0.33182 0.08493 1.00000
  Bi2 Bi 0.33326 0.66674 0.41631 1.00000
  Bi3 Bi 0.33182 0.66818 0.91507 1.00000
  Bi4 Bi 0.99974 0.00026 0.74551 1.00000
  Bi5 Bi 0.00026 0.99974 0.25449 1.00000
  Bi6 Bi 0.66674 0.33326 0.58369 1.00000
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