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LiMgAgBr4

Alexandria ALEX

Alex-ID: agm067093063 · Space group: I-4 (#82)

Basic Information

Formula
LiMgAgBr4
Alex-ID
agm067093063
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
220.84
ų
Cell a
7.2319
Å
Cell b
7.2319
Å
Cell c
7.2319
Å
α angle
129.28
°
β angle
129.28
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgAgBr4
Li
1.00 · 14.3%
Mg
1.00 · 14.3%
Ag
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-1.1480
eV/atom
Corrected total energy
-21.0873
eV
Raw total energy
-21.0873
eV

Electronic Structure

Indirect band gap
3.2094
eV
Direct band gap
3.2151
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

MgBr2 LiBr AgBr

Computed at

2025-05-19 11:00:26

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: agm067093063).

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 agm067093063
data_agm067093063
_cell_length_a     7.23190
_cell_length_b     7.23190
_cell_length_c     7.23190
_cell_angle_alpha  129.27860
_cell_angle_beta   129.27860
_cell_angle_gamma  74.56270
_cell_volume       220.84032
_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
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.12608 0.15081 0.51976 1.00000
  Br2 Br 0.39368 0.87392 0.02473 1.00000
  Br3 Br 0.63106 0.60632 0.48024 1.00000
  Br4 Br 0.84919 0.36894 0.97527 1.00000
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