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LiZrBr

Alexandria ALEX

Alex-ID: agm002091985 · Space group: P4/nmm (#129)

Basic Information

Formula
LiZrBr
Alex-ID
agm002091985
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
140.38
ų
Cell a
3.5602
Å
Cell b
3.5600
Å
Cell c
11.0764
Å
α angle
90.00
°
β angle
90.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZrBr
Li
2.00 · 33.3%
Zr
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2865
eV/atom
Formation energy
-0.7459
eV/atom
Corrected total energy
-28.7451
eV
Raw total energy
-28.7451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.5700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Zr LiBr

Computed at

2021-11-10 21:16:24.888308

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: agm002091985).

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 agm002091985
data_agm002091985
_cell_length_a     3.56019
_cell_length_b     3.55997
_cell_length_c     11.07645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.29852
_cell_angle_gamma  90.00000
_cell_volume       140.38267
_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 0.24556 0.25000 0.22663 1.00000
  Li2 Li 0.75444 0.75000 0.77337 1.00000
  Zr1 Zr 0.25130 0.25000 0.57774 1.00000
  Zr2 Zr 0.74870 0.75000 0.42226 1.00000
  Br1 Br 0.25563 0.25000 0.83528 1.00000
  Br2 Br 0.74437 0.75000 0.16472 1.00000
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