Cs3Sm(AsS4)2

Alexandria ALEX

Alex-ID: agm011663604 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs3Sm(AsS4)2

Alex-ID

agm011663604

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

956.66

Å³

Cell a

11.4296

Cell b

11.4296

Cell c

10.0142

α angle

75.78

β angle

104.22

γ angle

58.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Sm(AsS4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0052

eV/atom

Formation energy

-1.3128

eV/atom

Corrected total energy

-135.9800

Raw total energy

-125.3647

Electronic Structure

Indirect band gap

1.7846

Direct band gap

1.8715

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Cs3Sm(AsS4)2

Computed at

2024-11-27 05:01:15.462189

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: agm011663604).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011663604
data_agm011663604
_cell_length_a     11.42961
_cell_length_b     11.42961
_cell_length_c     10.01424
_cell_angle_alpha  75.77842
_cell_angle_beta   104.22158
_cell_angle_gamma  58.01409
_cell_volume       956.66116
_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
  Cs1 Cs 0.98282 0.98282 0.75000 1.00000
  Cs2 Cs 0.01718 0.01718 0.25000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.50000 0.50000 1.00000
  Cs5 Cs 0.26679 0.26679 0.25000 1.00000
  Cs6 Cs 0.73321 0.73321 0.75000 1.00000
  Sm1 Sm 0.24343 0.24343 0.75000 1.00000
  Sm2 Sm 0.75657 0.75657 0.25000 1.00000
  As1 As 0.65447 0.08573 0.91007 1.00000
  As2 As 0.08573 0.65447 0.58993 1.00000
  As3 As 0.34553 0.91427 0.08993 1.00000
  As4 As 0.91427 0.34553 0.41007 1.00000
  S1 S 0.72740 0.22551 0.87952 1.00000
  S2 S 0.22551 0.72740 0.62048 1.00000
  S3 S 0.27260 0.77449 0.12048 1.00000
  S4 S 0.77449 0.27260 0.37952 1.00000
  S5 S 0.14115 0.16251 0.96200 1.00000
  S6 S 0.16251 0.14115 0.53800 1.00000
  S7 S 0.85885 0.83749 0.03800 1.00000
  S8 S 0.83749 0.85885 0.46200 1.00000
  S9 S 0.47320 0.87751 0.95250 1.00000
  S10 S 0.87751 0.47320 0.54750 1.00000
  S11 S 0.52680 0.12249 0.04750 1.00000
  S12 S 0.12249 0.52680 0.45250 1.00000
  S13 S 0.13770 0.50153 0.81761 1.00000
  S14 S 0.50153 0.13770 0.68239 1.00000
  S15 S 0.86230 0.49847 0.18239 1.00000
  S16 S 0.49847 0.86230 0.31761 1.00000

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