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Nd(PaS3)2

Alexandria ALEX

Alex-ID: agm097801097 · Space group: C2 (#5)

Basic Information

Formula
Nd(PaS3)2
Alex-ID
agm097801097
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
247.60
ų
Cell a
5.4136
Å
Cell b
5.4136
Å
Cell c
8.7768
Å
α angle
80.18
°
β angle
99.82
°
γ angle
98.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(PaS3)2
Nd
1.00 · 11.1%
Pa
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-2.0621
eV/atom
Corrected total energy
-67.0936
eV
Raw total energy
-63.1129
eV

Electronic Structure

Indirect band gap
0.2209
eV
Direct band gap
0.2540
eV
DOS at Fermi level
0.5942
Total magnetisation
1.0285
μB

Additional Information

Prototype ID

AB2C6_56_spg2

Decomposition

Nd(Pa2S5)2 Nd2PaS5 Pa2S5

Computed at

2025-04-08 14:53:08

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: agm097801097).

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 agm097801097
data_agm097801097
_cell_length_a     5.41362
_cell_length_b     5.41362
_cell_length_c     8.77677
_cell_angle_alpha  80.18293
_cell_angle_beta   99.81707
_cell_angle_gamma  98.96995
_cell_volume       247.60470
_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
  Nd1 Nd 0.54514 0.54514 0.50000 1.00000
  Pa1 Pa 0.94273 0.54518 0.12179 1.00000
  Pa2 Pa 0.54518 0.94273 0.87821 1.00000
  S1 S 0.44535 0.57301 0.16089 1.00000
  S2 S 0.57301 0.44535 0.83911 1.00000
  S3 S 0.50428 0.01765 0.57480 1.00000
  S4 S 0.87530 0.05171 0.14292 1.00000
  S5 S 0.01765 0.50428 0.42520 1.00000
  S6 S 0.05171 0.87530 0.85708 1.00000
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