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NpPa5Se6

Alexandria ALEX

Alex-ID: agm006123735 · Space group: C2/m (#12)

Basic Information

Formula
NpPa5Se6
Alex-ID
agm006123735
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.54
ų
Cell a
6.9601
Å
Cell b
6.9794
Å
Cell c
7.2128
Å
α angle
61.06
°
β angle
79.84
°
γ angle
68.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPa5Se6
Np
1.00 · 8.3%
Pa
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.1817
eV/atom
Corrected total energy
-95.5587
eV
Raw total energy
-95.5587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.8935
Total magnetisation
6.5478
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

PaSe Np2Se Pa5Se6

Computed at

2023-09-07 22:15:10.087043

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: agm006123735).

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 agm006123735
data_agm006123735
_cell_length_a     6.96007
_cell_length_b     6.97939
_cell_length_c     7.21278
_cell_angle_alpha  61.06477
_cell_angle_beta   79.84274
_cell_angle_gamma  68.62346
_cell_volume       285.54195
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.16663 0.66674 1.00000
  Pa2 Pa 0.00000 0.33295 0.33409 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Pa4 Pa 1.00000 0.66705 0.66591 1.00000
  Pa5 Pa 0.50000 0.83337 0.33326 1.00000
  Se1 Se 0.75141 0.08296 0.33164 1.00000
  Se2 Se 0.24859 0.58540 0.33164 1.00000
  Se3 Se 0.24871 0.24911 1.00000 1.00000
  Se4 Se 0.75129 0.75089 0.00000 1.00000
  Se5 Se 0.75141 0.41460 0.66836 1.00000
  Se6 Se 0.24859 0.91704 0.66836 1.00000
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