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La8NiAs3Br4

Alexandria ALEX

Alex-ID: agm004715134 · Space group: R-3m (#166)

Basic Information

Formula
La8NiAs3Br4
Alex-ID
agm004715134
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
475.34
ų
Cell a
8.7032
Å
Cell b
8.8176
Å
Cell c
8.7051
Å
α angle
119.59
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8NiAs3Br4
La
8.00 · 50.0%
Ni
1.00 · 6.3%
As
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.3531
eV/atom
Corrected total energy
-87.4931
eV
Raw total energy
-87.4931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0778
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

La3As2Br La2AsBr2 La3Ni4 La

Computed at

2023-02-04 21:40:26.738551

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: agm004715134).

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 agm004715134
data_agm004715134
_cell_length_a     8.70320
_cell_length_b     8.81761
_cell_length_c     8.70512
_cell_angle_alpha  119.58878
_cell_angle_beta   119.99273
_cell_angle_gamma  90.00000
_cell_volume       475.34399
_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 0.23159 0.71537 0.98383 1.00000
  La2 La 0.23180 0.71554 0.46360 1.00000
  La3 La 0.25932 0.27790 0.51863 1.00000
  La4 La 0.75224 0.71537 0.98383 1.00000
  La5 La 0.24776 0.28463 0.01617 1.00000
  La6 La 0.74068 0.72210 0.48137 1.00000
  La7 La 0.76820 0.28446 0.53640 1.00000
  La8 La 0.76841 0.28463 0.01617 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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