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BaBeNi2

Alexandria ALEX

Alex-ID: agm002801331 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
BaBeNi2
Alex-ID
agm002801331
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
165.09
ų
Cell a
4.7817
Å
Cell b
4.7817
Å
Cell c
7.9729
Å
α angle
72.55
°
β angle
72.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBeNi2
Ni
4.00 · 50.0%
Ba
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3692
eV/atom
Formation energy
0.1144
eV/atom
Corrected total energy
-33.5180
eV
Raw total energy
-33.5180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1245
eV
DOS at Fermi level
0.3276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ba6Ni BeNi Ba2Ni3

Computed at

2016-12-30 10:42:58

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: agm002801331).

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 agm002801331
data_agm002801331
_cell_length_a     4.78171
_cell_length_b     4.78171
_cell_length_c     7.97287
_cell_angle_alpha  72.54998
_cell_angle_beta   72.54998
_cell_angle_gamma  90.00000
_cell_volume       165.09279
_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 0.37493 0.12500 0.25000 1.00000
  Ni2 Ni 0.37507 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.62507 0.75000 1.00000
  Ni4 Ni 0.87500 0.62493 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
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