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Pm3NpAg3S8

Alexandria ALEX

Alex-ID: agm004693602 · Space group: R-3m (#166)

Basic Information

Formula
Pm3NpAg3S8
Alex-ID
agm004693602
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.67
ų
Cell a
8.2665
Å
Cell b
8.2610
Å
Cell c
7.7057
Å
α angle
122.60
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NpAg3S8
Pm
3.00 · 20.0%
Np
1.00 · 6.7%
Ag
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-1.6051
eV/atom
Corrected total energy
-92.8424
eV
Raw total energy
-87.5348
eV

Electronic Structure

Indirect band gap
0.0062
eV
Direct band gap
0.0686
eV
DOS at Fermi level
7.3156
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

NpS3 Ag2S Pm2S3 Ag

Computed at

2022-07-03 06:28:32.927368

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: agm004693602).

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 agm004693602
data_agm004693602
_cell_length_a     8.26654
_cell_length_b     8.26096
_cell_length_c     7.70570
_cell_angle_alpha  122.59836
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02234
_cell_volume       356.67168
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  S1 S 0.24999 0.49998 0.25144 1.00000
  S2 S 0.75001 0.50002 0.74856 1.00000
  S3 S 0.75916 0.51832 0.26052 1.00000
  S4 S 0.24084 0.48168 0.73948 1.00000
  S5 S 0.75904 0.99986 0.26034 1.00000
  S6 S 0.24096 0.00014 0.73966 1.00000
  S7 S 0.24082 0.99986 0.26034 1.00000
  S8 S 0.75918 0.00014 0.73966 1.00000
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