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Cs3Np(PSe4)2

Alexandria ALEX

Alex-ID: agm011662073 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs3Np(PSe4)2
Alex-ID
agm011662073
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,031.70
ų
Cell a
11.5233
Å
Cell b
11.5233
Å
Cell c
10.7933
Å
α angle
74.12
°
β angle
105.88
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Np(PSe4)2
Cs
6.00 · 21.4%
Np
2.00 · 7.1%
P
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.7773
eV/atom
Corrected total energy
-130.2743
eV
Raw total energy
-130.2743
eV

Electronic Structure

Indirect band gap
0.2704
eV
Direct band gap
0.3072
eV
DOS at Fermi level
4.9010
Total magnetisation
8.0052
μB

Additional Information

Prototype ID

AB2C3D8_80_spg15

Decomposition

Cs8Np(PSe4)4 Cs3P4Se9 Cs(NpSe2)4 Np2Se5

Computed at

2025-01-16 00:25:47

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: agm011662073).

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 agm011662073
data_agm011662073
_cell_length_a     11.52330
_cell_length_b     11.52330
_cell_length_c     10.79328
_cell_angle_alpha  74.12048
_cell_angle_beta   105.87952
_cell_angle_gamma  59.58670
_cell_volume       1031.70354
_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
  Cs1 Cs 0.26415 0.26415 0.75000 1.00000
  Cs2 Cs 0.73585 0.73585 0.25000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.50000 0.00000 0.50000 1.00000
  Cs5 Cs 0.48121 0.48121 0.25000 1.00000
  Cs6 Cs 0.51879 0.51879 0.75000 1.00000
  Np1 Np 0.00720 0.00720 0.75000 1.00000
  Np2 Np 0.99280 0.99280 0.25000 1.00000
  P1 P 0.74318 0.00989 0.90682 1.00000
  P2 P 0.00989 0.74318 0.59318 1.00000
  P3 P 0.25682 0.99011 0.09318 1.00000
  P4 P 0.99011 0.25682 0.40682 1.00000
  Se1 Se 0.63701 0.90001 0.87503 1.00000
  Se2 Se 0.90001 0.63701 0.62497 1.00000
  Se3 Se 0.36299 0.09999 0.12497 1.00000
  Se4 Se 0.09999 0.36299 0.37503 1.00000
  Se5 Se 0.32650 0.86785 0.96425 1.00000
  Se6 Se 0.86785 0.32650 0.53575 1.00000
  Se7 Se 0.67350 0.13215 0.03575 1.00000
  Se8 Se 0.13215 0.67350 0.46425 1.00000
  Se9 Se 0.99823 0.16067 0.95781 1.00000
  Se10 Se 0.16067 0.99823 0.54219 1.00000
  Se11 Se 0.00177 0.83933 0.04219 1.00000
  Se12 Se 0.83933 0.00177 0.45781 1.00000
  Se13 Se 0.17971 0.68168 0.81354 1.00000
  Se14 Se 0.68168 0.17971 0.68646 1.00000
  Se15 Se 0.82029 0.31832 0.18646 1.00000
  Se16 Se 0.31832 0.82029 0.31354 1.00000
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