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PmNdPuS3

Alexandria ALEX

Alex-ID: agm078760404 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmNdPuS3
Alex-ID
agm078760404
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
276.25
ų
Cell a
8.9944
Å
Cell b
8.9944
Å
Cell c
5.6893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdPuS3
Pm
2.00 · 16.7%
Nd
2.00 · 16.7%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.2852
eV/atom
Corrected total energy
-99.8971
eV
Raw total energy
-95.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
18.7094
Total magnetisation
11.0346
μB

Additional Information

Prototype ID

ABCD3_76_spg11

Decomposition

Nd2PuS3 Pm2PuS3

Computed at

2025-01-10 05:43:52

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: agm078760404).

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 agm078760404
data_agm078760404
_cell_length_a     8.99437
_cell_length_b     8.99437
_cell_length_c     5.68932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11491
_cell_volume       276.25246
_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 0.41812 0.58188 0.75000 1.00000
  Pm2 Pm 0.58188 0.41812 0.25000 1.00000
  Nd1 Nd 0.08201 0.91799 0.75000 1.00000
  Nd2 Nd 0.91799 0.08201 0.25000 1.00000
  Pu1 Pu 0.25021 0.74979 0.25000 1.00000
  Pu2 Pu 0.74979 0.25021 0.75000 1.00000
  S1 S 0.25078 0.74922 0.75000 1.00000
  S2 S 0.74922 0.25078 0.25000 1.00000
  S3 S 0.41467 0.58533 0.25000 1.00000
  S4 S 0.58533 0.41467 0.75000 1.00000
  S5 S 0.08622 0.91378 0.25000 1.00000
  S6 S 0.91378 0.08622 0.75000 1.00000
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