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BaAc8Ni5

Alexandria ALEX

Alex-ID: agm006116202 · Space group: C2/m (#12)

Basic Information

Formula
BaAc8Ni5
Alex-ID
agm006116202
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
495.24
ų
Cell a
11.4936
Å
Cell b
11.4936
Å
Cell c
10.4226
Å
α angle
75.16
°
β angle
75.16
°
γ angle
21.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc8Ni5
Ba
1.00 · 7.1%
Ac
8.00 · 57.1%
Ni
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-66.0337
eV
Raw total energy
-66.0337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.0779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Ac2Ni AcNi Ba

Computed at

2023-08-14 19:41:32.123604

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: agm006116202).

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 agm006116202
data_agm006116202
_cell_length_a     11.49364
_cell_length_b     11.49364
_cell_length_c     10.42258
_cell_angle_alpha  75.15969
_cell_angle_beta   75.15969
_cell_angle_gamma  21.87512
_cell_volume       495.23549
_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 0.50002 0.50002 0.49994 1.00000
  Ac1 Ac 0.25412 0.25412 0.82789 1.00000
  Ac2 Ac 0.74584 0.74584 0.17222 1.00000
  Ac3 Ac 0.17477 0.17477 0.52548 1.00000
  Ac4 Ac 0.82527 0.82527 0.47452 1.00000
  Ac5 Ac 0.10009 0.10009 0.12750 1.00000
  Ac6 Ac 0.89986 0.89986 0.87253 1.00000
  Ac7 Ac 0.43168 0.43168 0.16493 1.00000
  Ac8 Ac 0.56835 0.56835 0.83499 1.00000
  Ni1 Ni 0.29506 0.29506 0.30874 1.00000
  Ni2 Ni 0.70497 0.70497 0.69124 1.00000
  Ni3 Ni 0.32812 0.32812 0.04288 1.00000
  Ni4 Ni 0.67186 0.67186 0.95724 1.00000
  Ni5 Ni 1.00000 1.00000 0.99989 1.00000
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