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Cs4YNp3Se8

Alexandria ALEX

Alex-ID: agm004717907 · Space group: R-3m (#166)

Basic Information

Formula
Cs4YNp3Se8
Alex-ID
agm004717907
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
540.70
ų
Cell a
8.6402
Å
Cell b
9.7396
Å
Cell c
8.6408
Å
α angle
116.36
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4YNp3Se8
Cs
4.00 · 25.0%
Y
1.00 · 6.3%
Np
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.3469
eV/atom
Corrected total energy
-98.1856
eV
Raw total energy
-98.1855
eV

Electronic Structure

Indirect band gap
0.0491
eV
Direct band gap
0.1044
eV
DOS at Fermi level
24.0196
Total magnetisation
12.0004
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

CsNpSe2 CsYSe2

Computed at

2023-02-05 09:42:12.831536

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: agm004717907).

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 agm004717907
data_agm004717907
_cell_length_a     8.64022
_cell_length_b     9.73960
_cell_length_c     8.64078
_cell_angle_alpha  116.35577
_cell_angle_beta   119.99786
_cell_angle_gamma  90.00000
_cell_volume       540.70484
_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
  Y1 Y 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 0.22743 0.68573 0.95868 1.00000
  Se2 Se 0.22740 0.68573 0.45481 1.00000
  Se3 Se 0.27204 0.31644 0.54408 1.00000
  Se4 Se 0.73125 0.68573 0.95868 1.00000
  Se5 Se 0.26875 0.31427 0.04132 1.00000
  Se6 Se 0.72796 0.68356 0.45592 1.00000
  Se7 Se 0.77260 0.31427 0.54519 1.00000
  Se8 Se 0.77257 0.31427 0.04132 1.00000
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