Navigation

HEAS Data Platform · Materials Science Database

CsNa2Cl3

Alexandria ALEX

Alex-ID: agm005805263 · Space group: Cmcm (#63)

Basic Information

Formula
CsNa2Cl3
Alex-ID
agm005805263
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.00
ų
Cell a
4.6351
Å
Cell b
7.9237
Å
Cell c
10.5634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa2Cl3
Cs
2.00 · 16.7%
Na
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-2.0985
eV/atom
Corrected total energy
-39.6938
eV
Raw total energy
-39.6938
eV

Electronic Structure

Indirect band gap
4.6135
eV
Direct band gap
4.6135
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

NaCl CsCl

Computed at

2023-08-22 20:10:11.475465

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: agm005805263).

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 agm005805263
data_agm005805263
_cell_length_a     4.63515
_cell_length_b     7.92367
_cell_length_c     10.56335
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00695
_cell_volume       370.99838
_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 0.24911 0.49822 0.25000 1.00000
  Cs2 Cs 0.75089 0.50178 0.75000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.51427 0.02853 0.25000 1.00000
  Na4 Na 0.48573 0.97147 0.75000 1.00000
  Cl1 Cl 0.61922 0.23844 0.05105 1.00000
  Cl2 Cl 0.06797 0.13595 0.75000 1.00000
  Cl3 Cl 0.61922 0.23844 0.44895 1.00000
  Cl4 Cl 0.93203 0.86405 0.25000 1.00000
  Cl5 Cl 0.38078 0.76156 0.94895 1.00000
  Cl6 Cl 0.38078 0.76156 0.55105 1.00000
Get direct link