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Ni5Se3

Alexandria ALEX

Alex-ID: agm005493072 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ni5Se3
Alex-ID
agm005493072
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
108.12
ų
Cell a
5.4401
Å
Cell b
5.4401
Å
Cell c
3.8149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Se3
Ni
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-39.2670
eV
Raw total energy
-39.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
7.6998
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Ni3Se2 Ni

Computed at

2023-03-19 02:48:40.530057

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: agm005493072).

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 agm005493072
data_agm005493072
_cell_length_a     5.44013
_cell_length_b     5.44013
_cell_length_c     3.81488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.72977
_cell_volume       108.12285
_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
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.27212 0.27212 0.50000 1.00000
  Ni5 Ni 0.72788 0.72788 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.81088 0.18912 0.50000 1.00000
  Se3 Se 0.18912 0.81088 0.50000 1.00000
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