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Cs2NaLiBr4

Alexandria ALEX

Alex-ID: agm004768655 · Space group: Imma (#74)

Basic Information

Formula
Cs2NaLiBr4
Alex-ID
agm004768655
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
575.77
ų
Cell a
9.2940
Å
Cell b
9.2940
Å
Cell c
9.3908
Å
α angle
119.96
°
β angle
119.96
°
γ angle
89.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaLiBr4
Cs
4.00 · 25.0%
Na
2.00 · 12.5%
Li
2.00 · 12.5%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-1.5758
eV/atom
Corrected total energy
-48.4869
eV
Raw total energy
-48.4869
eV

Electronic Structure

Indirect band gap
3.9257
eV
Direct band gap
3.9257
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

CsLiBr2 NaBr CsBr

Computed at

2022-07-16 23:31:05.191833

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: agm004768655).

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 agm004768655
data_agm004768655
_cell_length_a     9.29398
_cell_length_b     9.29399
_cell_length_c     9.39076
_cell_angle_alpha  119.95654
_cell_angle_beta   119.95661
_cell_angle_gamma  89.70739
_cell_volume       575.76826
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.50000 1.00000 1.00000
  Na1 Na 0.00000 0.50000 0.00001 1.00000
  Na2 Na 1.00000 0.50000 0.49999 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.99999 0.00000 1.00000 1.00000
  Br1 Br 0.19286 0.74411 0.96908 1.00000
  Br2 Br 0.75588 0.30715 0.53092 1.00000
  Br3 Br 0.24411 0.69285 0.46908 1.00000
  Br4 Br 0.80716 0.25589 0.03092 1.00000
  Br5 Br 0.77108 0.73923 0.96491 1.00000
  Br6 Br 0.76077 0.72892 0.53509 1.00000
  Br7 Br 0.23923 0.27109 0.46491 1.00000
  Br8 Br 0.22891 0.26077 0.03509 1.00000
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