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Al2NiSe4

Alexandria ALEX

Alex-ID: agm002133545 · Space group: C2/m (#12)

Basic Information

Formula
Al2NiSe4
Alex-ID
agm002133545
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.94
ų
Cell a
3.7347
Å
Cell b
6.3069
Å
Cell c
6.7810
Å
α angle
116.28
°
β angle
106.49
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiSe4
Ni
1.00 · 14.3%
Al
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.5507
eV/atom
Corrected total energy
-31.0923
eV
Raw total energy
-31.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.9469
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Al2Se3 Ni3Se2 Ni3Se4

Computed at

2018-05-26 19:43:55

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: agm002133545).

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 agm002133545
data_agm002133545
_cell_length_a     3.73471
_cell_length_b     6.30690
_cell_length_c     6.78098
_cell_angle_alpha  116.27556
_cell_angle_beta   106.49430
_cell_angle_gamma  89.78067
_cell_volume       135.93871
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.26741 0.29102 0.53259 1.00000
  Al2 Al 0.73259 0.70898 0.46741 1.00000
  Se1 Se 0.36573 0.01594 0.72876 1.00000
  Se2 Se 0.11232 0.43641 0.22933 1.00000
  Se3 Se 0.63427 0.98406 0.27124 1.00000
  Se4 Se 0.88768 0.56359 0.77067 1.00000
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