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La4Ni2Br5

Alexandria ALEX

Alex-ID: agm005684428 · Space group: Immm (#71)

Basic Information

Formula
La4Ni2Br5
Alex-ID
agm005684428
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
344.13
ų
Cell a
4.2580
Å
Cell b
8.5746
Å
Cell c
10.5715
Å
α angle
113.93
°
β angle
101.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ni2Br5
La
4.00 · 36.4%
Ni
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-1.2536
eV/atom
Corrected total energy
-53.4316
eV
Raw total energy
-53.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

La2Br5 La3NiBr3 La3Ni4

Computed at

2023-06-22 07:09:24.809464

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: agm005684428).

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 agm005684428
data_agm005684428
_cell_length_a     4.25797
_cell_length_b     8.57461
_cell_length_c     10.57148
_cell_angle_alpha  113.92581
_cell_angle_beta   101.61833
_cell_angle_gamma  90.00000
_cell_volume       344.13408
_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
  La1 La 0.68366 0.68366 0.36733 1.00000
  La2 La 1.00000 0.28304 1.00000 1.00000
  La3 La 0.31634 0.31634 0.63267 1.00000
  La4 La 0.00000 0.71696 0.00000 1.00000
  Ni1 Ni 0.55856 0.55856 0.11712 1.00000
  Ni2 Ni 0.44144 0.44144 0.88288 1.00000
  Br1 Br 0.17001 0.39988 0.34002 1.00000
  Br2 Br 0.82999 0.60012 0.65998 1.00000
  Br3 Br 0.17001 0.94014 0.34002 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.82999 0.05986 0.65998 1.00000
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