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Na3Ca2S2I3

Alexandria ALEX

Alex-ID: agm004487751 · Space group: I4/mmm (#139)

Basic Information

Formula
Na3Ca2S2I3
Alex-ID
agm004487751
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
348.36
ų
Cell a
5.1295
Å
Cell b
5.1295
Å
Cell c
13.7272
Å
α angle
100.77
°
β angle
100.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ca2S2I3
Na
3.00 · 30.0%
Ca
2.00 · 20.0%
S
2.00 · 20.0%
I
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-1.5976
eV/atom
Corrected total energy
-36.8430
eV
Raw total energy
-35.5160
eV

Electronic Structure

Indirect band gap
3.2435
eV
Direct band gap
3.2454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

NaI CaS

Computed at

2022-06-17 13:37:20.741418

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: agm004487751).

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 agm004487751
data_agm004487751
_cell_length_a     5.12955
_cell_length_b     5.12955
_cell_length_c     13.72719
_cell_angle_alpha  100.76836
_cell_angle_beta   100.76836
_cell_angle_gamma  90.00000
_cell_volume       348.35645
_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 0.88577 0.88577 0.77154 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.11423 0.11423 0.22846 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  S1 S 0.78372 0.78372 0.56744 1.00000
  S2 S 0.21628 0.21628 0.43256 1.00000
  I1 I 0.62125 0.62125 0.24250 1.00000
  I2 I 0.37875 0.37875 0.75750 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
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