Navigation

HEAS Data Platform · Materials Science Database

CsNpVI6

Alexandria ALEX

Alex-ID: agm005100217 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsNpVI6
Alex-ID
agm005100217
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
450.47
ų
Cell a
7.6166
Å
Cell b
7.6165
Å
Cell c
8.9666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNpVI6
Cs
1.00 · 11.1%
Np
1.00 · 11.1%
V
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.8681
eV/atom
Corrected total energy
-40.0298
eV
Raw total energy
-40.0298
eV

Electronic Structure

Indirect band gap
0.1859
eV
Direct band gap
0.2009
eV
DOS at Fermi level
5.5137
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

NpVI6 Cs2NpI6 V

Computed at

2022-12-18 22:38:58.538177

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: agm005100217).

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 agm005100217
data_agm005100217
_cell_length_a     7.61665
_cell_length_b     7.61654
_cell_length_c     8.96660
_cell_angle_alpha  90.00217
_cell_angle_beta   89.99573
_cell_angle_gamma  59.99629
_cell_volume       450.46804
_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 0.99998 0.00000 0.99999 1.00000
  Np1 Np 0.66665 0.66667 0.49999 1.00000
  V1 V 0.33330 0.33334 0.49999 1.00000
  I1 I 0.02502 0.34764 0.30744 1.00000
  I2 I 0.34761 0.02506 0.69254 1.00000
  I3 I 0.62727 0.34766 0.69255 1.00000
  I4 I 0.02501 0.62733 0.69254 1.00000
  I5 I 0.34762 0.62730 0.30743 1.00000
  I6 I 0.62729 0.02505 0.30744 1.00000
Get direct link