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Pm5(NpS6)2

Alexandria ALEX

Alex-ID: agm003370264 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(NpS6)2
Alex-ID
agm003370264
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.20
ų
Cell a
7.4561
Å
Cell b
8.5822
Å
Cell c
9.0450
Å
α angle
105.72
°
β angle
90.00
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(NpS6)2
Pm
5.00 · 26.3%
Np
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-2.1449
eV/atom
Corrected total energy
-139.9177
eV
Raw total energy
-131.9562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.5384
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Pm2NpS5 NpS3 Pm2S3

Computed at

2022-02-08 10:53:37.757931

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: agm003370264).

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 agm003370264
data_agm003370264
_cell_length_a     7.45610
_cell_length_b     8.58224
_cell_length_c     9.04502
_cell_angle_alpha  105.71696
_cell_angle_beta   90.00000
_cell_angle_gamma  115.74654
_cell_volume       497.19656
_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 0.29485 0.58970 0.63632 1.00000
  Pm2 Pm 0.31183 0.62366 0.17699 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.68817 0.37634 0.82301 1.00000
  Pm5 Pm 0.70515 0.41030 0.36368 1.00000
  Np1 Np 0.74662 0.00000 0.00000 1.00000
  Np2 Np 0.25338 1.00000 1.00000 1.00000
  S1 S 0.99585 0.99170 0.19333 1.00000
  S2 S 0.09473 0.65116 0.90987 1.00000
  S3 S 0.55643 0.65116 0.90987 1.00000
  S4 S 0.10296 0.70172 0.43343 1.00000
  S5 S 0.59876 0.70172 0.43343 1.00000
  S6 S 0.49777 0.99554 0.78489 1.00000
  S7 S 0.50223 0.00446 0.21511 1.00000
  S8 S 0.89704 0.29828 0.56657 1.00000
  S9 S 0.40124 0.29828 0.56657 1.00000
  S10 S 0.90527 0.34884 0.09013 1.00000
  S11 S 0.44357 0.34884 0.09013 1.00000
  S12 S 0.00415 0.00830 0.80667 1.00000
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