Navigation

HEAS Data Platform · Materials Science Database

Cs4PmNp3Se8

Alexandria ALEX

Alex-ID: agm004723929 · Space group: R-3m (#166)

Basic Information

Formula
Cs4PmNp3Se8
Alex-ID
agm004723929
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
547.40
ų
Cell a
8.6902
Å
Cell b
9.7599
Å
Cell c
8.6908
Å
α angle
116.46
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PmNp3Se8
Cs
4.00 · 25.0%
Pm
1.00 · 6.3%
Np
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.3467
eV/atom
Corrected total energy
-96.4711
eV
Raw total energy
-96.4711
eV

Electronic Structure

Indirect band gap
0.0469
eV
Direct band gap
0.1108
eV
DOS at Fermi level
24.4685
Total magnetisation
12.0005
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

CsNpSe2 CsPmSe2

Computed at

2023-02-05 08:00:06.630488

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: agm004723929).

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 agm004723929
data_agm004723929
_cell_length_a     8.69016
_cell_length_b     9.75989
_cell_length_c     8.69080
_cell_angle_alpha  116.46050
_cell_angle_beta   119.99755
_cell_angle_gamma  90.00000
_cell_volume       547.39813
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.23066 0.68717 0.95682 1.00000
  Se2 Se 0.23062 0.68714 0.46124 1.00000
  Se3 Se 0.27227 0.31722 0.54453 1.00000
  Se4 Se 0.72616 0.68717 0.95682 1.00000
  Se5 Se 0.27384 0.31283 0.04318 1.00000
  Se6 Se 0.72773 0.68278 0.45547 1.00000
  Se7 Se 0.76938 0.31286 0.53876 1.00000
  Se8 Se 0.76934 0.31283 0.04318 1.00000
Get direct link