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Cs3Er3NpSe8

Alexandria ALEX

Alex-ID: agm046399622 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs3Er3NpSe8
Alex-ID
agm046399622
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
517.37
ų
Cell a
9.7983
Å
Cell b
9.7983
Å
Cell c
9.7983
Å
α angle
50.58
°
β angle
50.58
°
γ angle
50.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Er3NpSe8
Cs
3.00 · 20.0%
Er
3.00 · 20.0%
Np
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.6065
eV/atom
Corrected total energy
-81.2209
eV
Raw total energy
-81.2209
eV

Electronic Structure

Indirect band gap
0.2333
eV
Direct band gap
0.2545
eV
DOS at Fermi level
3.5089
Total magnetisation
3.0001
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs2Er2NpSe6 CsErSe2

Computed at

2024-12-14 12:55:47

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: agm046399622).

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 agm046399622
data_agm046399622
_cell_length_a     9.79833
_cell_length_b     9.79833
_cell_length_c     9.79833
_cell_angle_alpha  50.58310
_cell_angle_beta   50.58310
_cell_angle_gamma  50.58310
_cell_volume       517.37267
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.27249 0.27249 0.27249 1.00000
  Se2 Se 0.72751 0.72751 0.72751 1.00000
  Se3 Se 0.77372 0.77372 0.27125 1.00000
  Se4 Se 0.22628 0.22628 0.72875 1.00000
  Se5 Se 0.27125 0.77372 0.77372 1.00000
  Se6 Se 0.72875 0.22628 0.22628 1.00000
  Se7 Se 0.77372 0.27125 0.77372 1.00000
  Se8 Se 0.22628 0.72875 0.22628 1.00000
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