Navigation

HEAS Data Platform · Materials Science Database

Cs2NpInSe4

Alexandria ALEX

Alex-ID: agm004766077 · Space group: Fddd (#70)

Basic Information

Formula
Cs2NpInSe4
Alex-ID
agm004766077
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
678.40
ų
Cell a
6.6338
Å
Cell b
8.3436
Å
Cell c
13.7631
Å
α angle
84.50
°
β angle
76.05
°
γ angle
66.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NpInSe4
Cs
4.00 · 25.0%
Np
2.00 · 12.5%
In
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.9482
eV/atom
Corrected total energy
-77.9426
eV
Raw total energy
-77.9426
eV

Electronic Structure

Indirect band gap
0.3504
eV
Direct band gap
0.3603
eV
DOS at Fermi level
7.2929
Total magnetisation
8.0018
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs3InSe3 CsInSe2 Cs2(NpSe2)3 In

Computed at

2022-07-20 14:30:38.030625

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: agm004766077).

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 agm004766077
data_agm004766077
_cell_length_a     6.63383
_cell_length_b     8.34356
_cell_length_c     13.76314
_cell_angle_alpha  84.50220
_cell_angle_beta   76.05444
_cell_angle_gamma  66.57540
_cell_volume       678.40015
_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 0.17978 0.00000 0.64043 1.00000
  Cs2 Cs 0.82022 0.00000 0.35957 1.00000
  Cs3 Cs 0.57022 0.50000 0.85957 1.00000
  Cs4 Cs 0.92978 0.50000 0.14043 1.00000
  Np1 Np 0.75000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.31128 0.79369 0.10798 1.00000
  Se2 Se 0.21296 0.20631 0.89202 1.00000
  Se3 Se 0.89503 0.79369 0.89202 1.00000
  Se4 Se 0.58074 0.20631 0.10798 1.00000
  Se5 Se 0.43872 0.70631 0.39202 1.00000
  Se6 Se 0.53704 0.29369 0.60798 1.00000
  Se7 Se 0.85497 0.70631 0.60798 1.00000
  Se8 Se 0.16926 0.29369 0.39202 1.00000
Get direct link