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PaNiSe2

Alexandria ALEX

Alex-ID: agm005706491 · Space group: Pnma (#62)

Basic Information

Formula
PaNiSe2
Alex-ID
agm005706491
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
328.94
ų
Cell a
3.7650
Å
Cell b
8.3969
Å
Cell c
10.4049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiSe2
Pa
4.00 · 25.0%
Ni
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.0239
eV/atom
Corrected total energy
-105.4375
eV
Raw total energy
-105.4375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
10.9384
Total magnetisation
2.4798
μB

Additional Information

Prototype ID

ABC2_8115_spg62

Decomposition

PaSe2 Ni

Computed at

2023-07-13 03:34:02.849928

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: agm005706491).

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 agm005706491
data_agm005706491
_cell_length_a     3.76501
_cell_length_b     8.39691
_cell_length_c     10.40487
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.94397
_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
  Pa1 Pa 0.75000 0.76842 0.69723 1.00000
  Pa2 Pa 0.25000 0.73158 0.19723 1.00000
  Pa3 Pa 0.25000 0.23158 0.30277 1.00000
  Pa4 Pa 0.75000 0.26842 0.80277 1.00000
  Ni1 Ni 0.75000 0.95033 0.42356 1.00000
  Ni2 Ni 0.25000 0.54967 0.92356 1.00000
  Ni3 Ni 0.25000 0.04967 0.57644 1.00000
  Ni4 Ni 0.75000 0.45033 0.07644 1.00000
  Se1 Se 0.75000 0.21480 0.52444 1.00000
  Se2 Se 0.25000 0.28520 0.02444 1.00000
  Se3 Se 0.25000 0.78520 0.47556 1.00000
  Se4 Se 0.75000 0.71480 0.97556 1.00000
  Se5 Se 0.75000 0.50094 0.29680 1.00000
  Se6 Se 0.25000 0.99906 0.79680 1.00000
  Se7 Se 0.25000 0.49906 0.70320 1.00000
  Se8 Se 0.75000 0.00094 0.20320 1.00000
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