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Ac8Ni4Se

Alexandria ALEX

Alex-ID: agm098095643 · Space group: Pm (#6)

Basic Information

Formula
Ac8Ni4Se
Alex-ID
agm098095643
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
440.70
ų
Cell a
4.3111
Å
Cell b
10.1715
Å
Cell c
11.6866
Å
α angle
59.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ni4Se
Ac
8.00 · 61.5%
Ni
4.00 · 30.8%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-0.3449
eV/atom
Corrected total energy
-63.9774
eV
Raw total energy
-63.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
11.5135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1155_spg6

Decomposition

Ac2Ni AcNi AcSe

Computed at

2025-06-17 12:56:58

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: agm098095643).

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 agm098095643
data_agm098095643
_cell_length_a     4.31106
_cell_length_b     10.17151
_cell_length_c     11.68657
_cell_angle_alpha  59.31377
_cell_angle_beta   89.99789
_cell_angle_gamma  89.99921
_cell_volume       440.69952
_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 0.30769 0.33847 0.19974 1.00000
  Ac2 Ac 0.30770 0.81188 0.05122 1.00000
  Ac3 Ac 0.30768 0.66059 0.57132 1.00000
  Ac4 Ac 0.30771 0.03213 0.62560 1.00000
  Ac5 Ac 0.80757 0.97265 0.28271 1.00000
  Ac6 Ac 0.80767 0.49348 0.40066 1.00000
  Ac7 Ac 0.80759 0.22994 0.80868 1.00000
  Ac8 Ac 0.80768 0.62324 0.86619 1.00000
  Ni1 Ni 0.80776 0.91881 0.84136 1.00000
  Ni2 Ni 0.80786 0.56628 0.12939 1.00000
  Ni3 Ni 0.30768 0.35253 0.59594 1.00000
  Ni4 Ni 0.80785 0.85347 0.58019 1.00000
  Se1 Se 0.30756 0.14652 0.04702 1.00000
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