Navigation

HEAS Data Platform · Materials Science Database

BaNi3

Alexandria ALEX

Alex-ID: agm002226432 · Space group: R-3m (#166)

Basic Information

Formula
BaNi3
Alex-ID
agm002226432
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.27
ų
Cell a
5.3261
Å
Cell b
5.3261
Å
Cell c
8.9016
Å
α angle
72.61
°
β angle
72.61
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi3
Ni
9.00 · 75.0%
Ba
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
0.1275
eV/atom
Corrected total energy
-56.2936
eV
Raw total energy
-56.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.1787
Total magnetisation
2.0288
μB

Additional Information

Prototype ID

AB3_50_spg166

Decomposition

Ba2Ni3 Ni

Computed at

2018-07-20 08:28:43

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: agm002226432).

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 agm002226432
data_agm002226432
_cell_length_a     5.32605
_cell_length_b     5.32605
_cell_length_c     8.90164
_cell_angle_alpha  72.60817
_cell_angle_beta   72.60817
_cell_angle_gamma  60.01418
_cell_volume       205.27052
_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
  Ni1 Ni 0.90919 0.42952 0.23103 1.00000
  Ni2 Ni 0.42952 0.90919 0.23103 1.00000
  Ni3 Ni 0.42965 0.42965 0.23112 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.33036 0.33036 0.00934 1.00000
  Ni6 Ni 0.66964 0.66964 0.99066 1.00000
  Ni7 Ni 0.57048 0.09081 0.76897 1.00000
  Ni8 Ni 0.09081 0.57048 0.76897 1.00000
  Ni9 Ni 0.57035 0.57035 0.76888 1.00000
  Ba1 Ba 0.86036 0.86036 0.41848 1.00000
  Ba2 Ba 0.13964 0.13964 0.58152 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Get direct link