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Li4NdBr8

Alexandria ALEX

Alex-ID: agm097654947 · Space group: P1 (#1)

Basic Information

Formula
Li4NdBr8
Alex-ID
agm097654947
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.41
ų
Cell a
5.0594
Å
Cell b
9.1274
Å
Cell c
8.9407
Å
α angle
115.69
°
β angle
95.42
°
γ angle
87.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NdBr8
Li
4.00 · 30.8%
Nd
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-1.3813
eV/atom
Corrected total energy
-43.7681
eV
Raw total energy
-43.7681
eV

Electronic Structure

Indirect band gap
0.4248
eV
Direct band gap
0.5798
eV
DOS at Fermi level
0.0328
Total magnetisation
0.9662
μB

Additional Information

Prototype ID

AB4C8_1596_spg1

Decomposition

NdBr3 Br LiBr

Computed at

2025-06-16 08:59:46

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: agm097654947).

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 agm097654947
data_agm097654947
_cell_length_a     5.05941
_cell_length_b     9.12742
_cell_length_c     8.94067
_cell_angle_alpha  115.68723
_cell_angle_beta   95.42258
_cell_angle_gamma  87.68230
_cell_volume       370.40641
_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 0.75369 0.21575 0.86337 1.00000
  Li2 Li 0.29228 0.47252 0.15270 1.00000
  Li3 Li 0.78368 0.86535 0.43897 1.00000
  Li4 Li 0.11245 0.50344 0.48565 1.00000
  Nd1 Nd 0.29330 0.91676 0.97964 1.00000
  Br1 Br 0.26965 0.57349 0.79012 1.00000
  Br2 Br 0.26229 0.19211 0.88060 1.00000
  Br3 Br 0.28293 0.73767 0.41908 1.00000
  Br4 Br 0.31494 0.18925 0.32675 1.00000
  Br5 Br 0.76994 0.89232 0.77325 1.00000
  Br6 Br 0.75800 0.18546 0.56075 1.00000
  Br7 Br 0.80178 0.84417 0.13454 1.00000
  Br8 Br 0.80507 0.41171 0.19458 1.00000
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