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Ac2Ni5

Alexandria ALEX

Alex-ID: agm007807084 · Space group: Ibam (#72)

Basic Information

Formula
Ac2Ni5
Alex-ID
agm007807084
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
261.35
ų
Cell a
7.7253
Å
Cell b
7.7253
Å
Cell c
7.7253
Å
α angle
136.76
°
β angle
121.98
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ni5
Ac
4.00 · 28.6%
Ni
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2218
eV/atom
Formation energy
-0.0328
eV/atom
Corrected total energy
-74.7324
eV
Raw total energy
-74.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
11.3991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_27_spg72

Decomposition

AcNi3 AcNi2

Computed at

2024-06-24 11:40:21.877033

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: agm007807084).

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 agm007807084
data_agm007807084
_cell_length_a     7.72525
_cell_length_b     7.72525
_cell_length_c     7.72525
_cell_angle_alpha  136.76388
_cell_angle_beta   121.97551
_cell_angle_gamma  75.04302
_cell_volume       261.34746
_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
  Ac1 Ac 0.92916 0.11824 0.81092 1.00000
  Ac2 Ac 0.07084 0.88176 0.18908 1.00000
  Ac3 Ac 0.30732 0.61824 0.68908 1.00000
  Ac4 Ac 0.69268 0.38176 0.31092 1.00000
  Ni1 Ni 0.15451 0.37627 0.77824 1.00000
  Ni2 Ni 0.84549 0.62373 0.22176 1.00000
  Ni3 Ni 0.59803 0.87627 0.72176 1.00000
  Ni4 Ni 0.40197 0.12373 0.27824 1.00000
  Ni5 Ni 0.29208 0.04208 0.75000 1.00000
  Ni6 Ni 0.70792 0.45792 0.75000 1.00000
  Ni7 Ni 0.70792 0.95792 0.25000 1.00000
  Ni8 Ni 0.29208 0.54208 0.25000 1.00000
  Ni9 Ni 0.50000 0.75000 0.25000 1.00000
  Ni10 Ni 0.50000 0.25000 0.75000 1.00000
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