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HEAS Data Platform · Materials Science Database

BaLaNi3Ag4

Alexandria ALEX

Alex-ID: agm085771479 · Space group: P6/mmm (#191)

Basic Information

Formula
BaLaNi3Ag4
Alex-ID
agm085771479
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
184.79
ų
Cell a
5.2903
Å
Cell b
5.2903
Å
Cell c
7.6243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaNi3Ag4
Ba
1.00 · 11.1%
La
1.00 · 11.1%
Ni
3.00 · 33.3%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-36.5183
eV
Raw total energy
-36.5183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

LaAg5 LaNi5 BaAg2

Computed at

2025-02-23 04:57:58

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: agm085771479).

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 agm085771479
data_agm085771479
_cell_length_a     5.29026
_cell_length_b     5.29026
_cell_length_c     7.62429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.79268
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.79517 1.00000
  Ag2 Ag 0.66667 0.33333 0.20483 1.00000
  Ag3 Ag 0.66667 0.33333 0.79517 1.00000
  Ag4 Ag 0.33333 0.66667 0.20483 1.00000
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