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Na3Ca2S2Cl3

Alexandria ALEX

Alex-ID: agm004487754 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3Ca2S2Cl3
Alex-ID
agm004487754
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
314.76
ų
Cell a
5.0761
Å
Cell b
5.0761
Å
Cell c
12.7322
Å
α angle
101.50
°
β angle
101.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ca2S2Cl3
Na
3.00 · 30.0%
Ca
2.00 · 20.0%
S
2.00 · 20.0%
Cl
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2777
eV/atom
Formation energy
-1.9777
eV/atom
Corrected total energy
-39.7545
eV
Raw total energy
-38.4276
eV

Electronic Structure

Indirect band gap
3.4902
eV
Direct band gap
3.4902
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

NaCl CaS

Computed at

2022-06-17 13:39:36.916586

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: agm004487754).

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 agm004487754
data_agm004487754
_cell_length_a     5.07608
_cell_length_b     5.07608
_cell_length_c     12.73222
_cell_angle_alpha  101.49837
_cell_angle_beta   101.49837
_cell_angle_gamma  90.00000
_cell_volume       314.75971
_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
  Na1 Na 0.89594 0.89594 0.79189 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.10406 0.10406 0.20811 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  S1 S 0.78707 0.78707 0.57414 1.00000
  S2 S 0.21293 0.21293 0.42586 1.00000
  Cl1 Cl 0.61247 0.61247 0.22494 1.00000
  Cl2 Cl 0.38753 0.38753 0.77506 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
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