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CaCe2(SmAs2)3

Alexandria ALEX

Alex-ID: agm030992182 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2(SmAs2)3
Alex-ID
agm030992182
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.16
ų
Cell a
9.4076
Å
Cell b
9.4076
Å
Cell c
8.4526
Å
α angle
77.33
°
β angle
102.67
°
γ angle
154.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2(SmAs2)3
Ca
1.00 · 8.3%
Ce
2.00 · 16.7%
Sm
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.4289
eV/atom
Corrected total energy
-73.0841
eV
Raw total energy
-73.0841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.2091
Total magnetisation
0.8490
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeSm5As6 CeSm2As3 CaCeAs2

Computed at

2025-01-22 07:48:22

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: agm030992182).

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 agm030992182
data_agm030992182
_cell_length_a     9.40761
_cell_length_b     9.40761
_cell_length_c     8.45264
_cell_angle_alpha  77.32958
_cell_angle_beta   102.67042
_cell_angle_gamma  154.03185
_cell_volume       319.15862
_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 0.50000 1.00000
  Ce1 Ce 0.16411 0.83589 0.33287 1.00000
  Ce2 Ce 0.83589 0.16411 0.66713 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16508 0.83492 0.83287 1.00000
  Sm3 Sm 0.83492 0.16508 0.16713 1.00000
  As1 As 0.67000 0.33000 0.58289 1.00000
  As2 As 0.33288 0.66712 0.91371 1.00000
  As3 As 0.33000 0.67000 0.41711 1.00000
  As4 As 0.99859 0.00141 0.75261 1.00000
  As5 As 0.00141 0.99859 0.24739 1.00000
  As6 As 0.66712 0.33288 0.08629 1.00000
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