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Ca(SmS2)2

Alexandria ALEX

Alex-ID: agm003447900 · Space group: Cmcm (#63)

Basic Information

Formula
Ca(SmS2)2
Alex-ID
agm003447900
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
354.17
ų
Cell a
3.9747
Å
Cell b
6.8912
Å
Cell c
13.5044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SmS2)2
Ca
2.00 · 14.3%
Sm
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-2.4267
eV/atom
Corrected total energy
-89.8912
eV
Raw total energy
-84.5835
eV

Electronic Structure

Indirect band gap
1.2901
eV
Direct band gap
1.5682
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Sm2S3 CaS

Computed at

2022-02-19 22:34:29.895650

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: agm003447900).

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 agm003447900
data_agm003447900
_cell_length_a     3.97465
_cell_length_b     6.89116
_cell_length_c     13.50443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.76146
_cell_volume       354.17118
_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 0.61411 0.22822 0.75000 1.00000
  Ca2 Ca 0.38589 0.77178 0.25000 1.00000
  Sm1 Sm 0.13355 0.26710 0.42716 1.00000
  Sm2 Sm 0.86645 0.73290 0.92716 1.00000
  Sm3 Sm 0.13355 0.26710 0.07284 1.00000
  Sm4 Sm 0.86645 0.73290 0.57284 1.00000
  S1 S 0.77300 0.54600 0.11918 1.00000
  S2 S 0.77300 0.54600 0.38082 1.00000
  S3 S 0.22700 0.45400 0.88082 1.00000
  S4 S 0.22700 0.45400 0.61918 1.00000
  S5 S 0.96702 0.93404 0.75000 1.00000
  S6 S 0.03298 0.06596 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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