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Ac2NpPbS6

Alexandria ALEX

Alex-ID: agm004960047 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ac2NpPbS6
Alex-ID
agm004960047
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
300.45
ų
Cell a
7.3975
Å
Cell b
7.3975
Å
Cell c
7.6443
Å
α angle
61.06
°
β angle
61.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NpPbS6
Ac
2.00 · 20.0%
Np
1.00 · 10.0%
Pb
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-1.9267
eV/atom
Corrected total energy
-68.8981
eV
Raw total energy
-64.9173
eV

Electronic Structure

Indirect band gap
0.2327
eV
Direct band gap
0.2482
eV
DOS at Fermi level
5.1999
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac2NpS5 PbS

Computed at

2022-08-03 01:01:13.457363

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: agm004960047).

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 agm004960047
data_agm004960047
_cell_length_a     7.39752
_cell_length_b     7.39755
_cell_length_c     7.64435
_cell_angle_alpha  61.06050
_cell_angle_beta   61.06064
_cell_angle_gamma  59.99753
_cell_volume       300.44835
_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
  Ac1 Ac 0.52925 0.52923 0.41229 1.00000
  Ac2 Ac 0.02165 0.02166 0.93506 1.00000
  Np1 Np 0.31894 0.31894 0.04318 1.00000
  Pb1 Pb 0.81034 0.81034 0.56897 1.00000
  S1 S 0.58933 0.20003 0.25271 1.00000
  S2 S 0.20001 0.95793 0.25271 1.00000
  S3 S 0.95793 0.58936 0.25271 1.00000
  S4 S 0.42250 0.68419 0.76585 1.00000
  S5 S 0.68420 0.12743 0.76587 1.00000
  S6 S 0.12745 0.42251 0.76586 1.00000
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