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Cs2PmNp2S7

Alexandria ALEX

Alex-ID: agm004592967 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2PmNp2S7
Alex-ID
agm004592967
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
365.96
ų
Cell a
5.1589
Å
Cell b
5.1589
Å
Cell c
14.2277
Å
α angle
79.54
°
β angle
79.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PmNp2S7
Cs
2.00 · 16.7%
Pm
1.00 · 8.3%
Np
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
-1.6814
eV/atom
Corrected total energy
-81.4142
eV
Raw total energy
-76.7700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
16.3080
Total magnetisation
5.0002
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Cs2Pm2NpS6 CsNpS3 Cs(NpS2)4 NpS3

Computed at

2022-06-26 13:53:15.953310

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: agm004592967).

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 agm004592967
data_agm004592967
_cell_length_a     5.15889
_cell_length_b     5.15889
_cell_length_c     14.22771
_cell_angle_alpha  79.53884
_cell_angle_beta   79.53884
_cell_angle_gamma  90.00003
_cell_volume       365.96163
_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 0.81269 0.81269 0.37402 1.00000
  Cs2 Cs 0.18731 0.18731 0.62598 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.59063 0.59063 0.81916 1.00000
  Np2 Np 0.40937 0.40937 0.18084 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.31829 0.31829 0.36273 1.00000
  S3 S 0.68171 0.68171 0.63727 1.00000
  S4 S 0.93060 0.43055 0.13846 1.00000
  S5 S 0.43055 0.93060 0.13846 1.00000
  S6 S 0.56945 0.06940 0.86154 1.00000
  S7 S 0.06940 0.56945 0.86154 1.00000
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