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NaNi5Se8

Alexandria ALEX

Alex-ID: agm006114953 · Space group: C2/m (#12)

Basic Information

Formula
NaNi5Se8
Alex-ID
agm006114953
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.10
ų
Cell a
3.6110
Å
Cell b
8.1087
Å
Cell c
9.4669
Å
α angle
105.30
°
β angle
100.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi5Se8
Na
1.00 · 7.1%
Ni
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.3330
eV/atom
Corrected total energy
-62.8256
eV
Raw total energy
-62.8256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

NiSe2 Na2Se Ni3Se4

Computed at

2023-08-11 05:16:44.246698

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: agm006114953).

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 agm006114953
data_agm006114953
_cell_length_a     3.61104
_cell_length_b     8.10873
_cell_length_c     9.46690
_cell_angle_alpha  105.29570
_cell_angle_beta   100.99476
_cell_angle_gamma  89.99999
_cell_volume       262.10179
_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
  Na1 Na 0.49938 0.49999 0.99877 1.00000
  Ni1 Ni 0.29692 0.67736 0.59384 1.00000
  Ni2 Ni 0.70317 0.32263 0.40635 1.00000
  Ni3 Ni 0.34172 0.01783 0.68344 1.00000
  Ni4 Ni 0.65833 0.98211 0.31665 1.00000
  Ni5 Ni 0.00009 0.00006 0.00018 1.00000
  Se1 Se 0.23762 0.15134 0.47523 1.00000
  Se2 Se 0.76244 0.84856 0.52489 1.00000
  Se3 Se 0.17276 0.48996 0.34551 1.00000
  Se4 Se 0.82736 0.51003 0.65471 1.00000
  Se5 Se 0.08510 0.82381 0.17021 1.00000
  Se6 Se 0.91498 0.17612 0.82996 1.00000
  Se7 Se 0.43184 0.83077 0.86368 1.00000
  Se8 Se 0.56829 0.16944 0.13658 1.00000
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