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BaNi2

Alexandria ALEX

Alex-ID: agm005541936 · Space group: C2/m (#12)

Basic Information

Formula
BaNi2
Alex-ID
agm005541936
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.48
ų
Cell a
3.8715
Å
Cell b
4.2590
Å
Cell c
10.3048
Å
α angle
99.95
°
β angle
90.00
°
γ angle
117.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi2
Ba
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
0.1202
eV/atom
Corrected total energy
-26.2601
eV
Raw total energy
-26.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.5475
Total magnetisation
0.8514
μB

Additional Information

Prototype ID

AB2_1081_spg5

Decomposition

Ba2Ni3 Ni

Computed at

2023-05-28 13:25:50.200330

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: agm005541936).

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 agm005541936
data_agm005541936
_cell_length_a     3.87151
_cell_length_b     4.25903
_cell_length_c     10.30485
_cell_angle_alpha  99.95039
_cell_angle_beta   90.00000
_cell_angle_gamma  117.03316
_cell_volume       148.47570
_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 0.67169 0.34338 0.95970 1.00000
  Ba2 Ba 0.27276 0.54551 0.54030 1.00000
  Ni1 Ni 0.11266 0.22532 0.21465 1.00000
  Ni2 Ni 0.40004 0.80008 0.14370 1.00000
  Ni3 Ni 0.54440 0.08881 0.35630 1.00000
  Ni4 Ni 0.83178 0.66357 0.28535 1.00000
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