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Na2LiTlBr4

Alexandria ALEX

Alex-ID: agm004775853 · Space group: Cmcm (#63)

Basic Information

Formula
Na2LiTlBr4
Alex-ID
agm004775853
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
469.87
ų
Cell a
4.3100
Å
Cell b
7.6335
Å
Cell c
14.8871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiTlBr4
Na
4.00 · 25.0%
Li
2.00 · 12.5%
Tl
2.00 · 12.5%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.3637
eV/atom
Corrected total energy
-49.0390
eV
Raw total energy
-49.0390
eV

Electronic Structure

Indirect band gap
4.0673
eV
Direct band gap
4.0951
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

LiBr NaBr TlBr

Computed at

2022-07-16 23:25:34.340265

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: agm004775853).

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 agm004775853
data_agm004775853
_cell_length_a     4.31003
_cell_length_b     7.63350
_cell_length_c     14.88712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.39814
_cell_volume       469.87235
_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 0.37415 0.74829 0.54794 1.00000
  Na2 Na 0.62585 0.25171 0.04794 1.00000
  Na3 Na 0.62585 0.25171 0.45206 1.00000
  Na4 Na 0.37415 0.74829 0.95206 1.00000
  Li1 Li 0.84488 0.68976 0.75000 1.00000
  Li2 Li 0.15512 0.31024 0.25000 1.00000
  Tl1 Tl 0.11923 0.23845 0.75000 1.00000
  Tl2 Tl 0.88077 0.76155 0.25000 1.00000
  Br1 Br 0.26061 0.52122 0.11792 1.00000
  Br2 Br 0.73939 0.47878 0.61792 1.00000
  Br3 Br 0.73939 0.47878 0.88208 1.00000
  Br4 Br 0.26061 0.52122 0.38208 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
  Br6 Br 0.00000 0.00000 0.00000 1.00000
  Br7 Br 0.43651 0.87302 0.75000 1.00000
  Br8 Br 0.56349 0.12698 0.25000 1.00000
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