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Na3Pa(NiSe3)2

Alexandria ALEX

Alex-ID: agm004635982 · Space group: C2/m (#12)

Basic Information

Formula
Na3Pa(NiSe3)2
Alex-ID
agm004635982
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.96
ų
Cell a
6.5895
Å
Cell b
6.5895
Å
Cell c
7.4241
Å
α angle
98.61
°
β angle
98.61
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pa(NiSe3)2
Na
3.00 · 25.0%
Pa
1.00 · 8.3%
Ni
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.8388
eV/atom
Corrected total energy
-56.0331
eV
Raw total energy
-56.0331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.3379
Total magnetisation
3.5212
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3PaSe4 Ni3Se4 Ni3Se2

Computed at

2022-06-27 23:39:40.485216

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: agm004635982).

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 agm004635982
data_agm004635982
_cell_length_a     6.58945
_cell_length_b     6.58945
_cell_length_c     7.42406
_cell_angle_alpha  98.60601
_cell_angle_beta   98.60601
_cell_angle_gamma  119.80893
_cell_volume       266.96244
_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 0.16078 0.83922 0.50000 1.00000
  Na2 Na 0.83922 0.16078 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33240 0.66760 0.00000 1.00000
  Ni2 Ni 0.66760 0.33240 0.00000 1.00000
  Se1 Se 0.93029 0.57211 0.78956 1.00000
  Se2 Se 0.71123 0.71123 0.20873 1.00000
  Se3 Se 0.06971 0.42789 0.21044 1.00000
  Se4 Se 0.57211 0.93029 0.78956 1.00000
  Se5 Se 0.28877 0.28877 0.79127 1.00000
  Se6 Se 0.42789 0.06971 0.21044 1.00000
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