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HEAS Data Platform · Materials Science Database

Ba8LaNi4

Alexandria ALEX

Alex-ID: agm097914967 · Space group: Cm (#8)

Basic Information

Formula
Ba8LaNi4
Alex-ID
agm097914967
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
555.54
ų
Cell a
4.3108
Å
Cell b
12.2156
Å
Cell c
12.3087
Å
α angle
61.05
°
β angle
79.88
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8LaNi4
Ba
8.00 · 61.5%
La
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-43.1232
eV
Raw total energy
-43.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1288_spg8

Decomposition

LaNi5 La3Ni4 Ba

Computed at

2025-06-17 06:49:17

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: agm097914967).

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 agm097914967
data_agm097914967
_cell_length_a     4.31076
_cell_length_b     12.21560
_cell_length_c     12.30873
_cell_angle_alpha  61.05106
_cell_angle_beta   79.88283
_cell_angle_gamma  90.07503
_cell_volume       555.54211
_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
  Ba1 Ba 0.45478 0.27137 0.16992 1.00000
  Ba2 Ba 0.96969 0.65230 0.13474 1.00000
  Ba3 Ba 0.30529 0.63162 0.46225 1.00000
  Ba4 Ba 0.15677 0.97135 0.76352 1.00000
  Ba5 Ba 0.81919 0.95391 0.43740 1.00000
  Ba6 Ba 0.80449 0.28965 0.46949 1.00000
  Ba7 Ba 0.62702 0.27850 0.82492 1.00000
  Ba8 Ba 0.62205 0.59700 0.83298 1.00000
  La1 La 0.47876 0.95734 0.11866 1.00000
  Ni1 Ni 0.99603 0.11695 0.08920 1.00000
  Ni2 Ni 0.05987 0.34264 0.96029 1.00000
  Ni3 Ni 0.90413 0.82155 0.26392 1.00000
  Ni4 Ni 0.30192 0.11580 0.47271 1.00000
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