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Nd4Tm3PuS8

Alexandria ALEX

Alex-ID: agm088392002 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd4Tm3PuS8
Alex-ID
agm088392002
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.25
ų
Cell a
7.9620
Å
Cell b
7.9620
Å
Cell c
7.9620
Å
α angle
59.67
°
β angle
59.67
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tm3PuS8
Nd
4.00 · 25.0%
Tm
3.00 · 18.8%
Pu
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.3017
eV/atom
Corrected total energy
-116.6831
eV
Raw total energy
-111.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
12.5574
Total magnetisation
5.6484
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Nd3Tm2PuS6 NdTmS2

Computed at

2025-03-24 11:53:50

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: agm088392002).

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 agm088392002
data_agm088392002
_cell_length_a     7.96204
_cell_length_b     7.96204
_cell_length_c     7.96204
_cell_angle_alpha  59.67197
_cell_angle_beta   59.67197
_cell_angle_gamma  59.67197
_cell_volume       354.24925
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.76734 0.24654 0.24654 1.00000
  S2 S 0.23266 0.75346 0.75346 1.00000
  S3 S 0.24654 0.24654 0.76734 1.00000
  S4 S 0.75346 0.75346 0.23266 1.00000
  S5 S 0.24654 0.76734 0.24654 1.00000
  S6 S 0.75346 0.23266 0.75346 1.00000
  S7 S 0.24293 0.24293 0.24293 1.00000
  S8 S 0.75707 0.75707 0.75707 1.00000
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