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NdTm4Pu3S8

Alexandria ALEX

Alex-ID: agm048480002 · Space group: R-3m (#166)

Basic Information

Formula
NdTm4Pu3S8
Alex-ID
agm048480002
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
339.44
ų
Cell a
7.8680
Å
Cell b
7.8680
Å
Cell c
7.8680
Å
α angle
59.37
°
β angle
59.37
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm4Pu3S8
Nd
1.00 · 6.3%
Tm
4.00 · 25.0%
Pu
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.2430
eV/atom
Corrected total energy
-134.5615
eV
Raw total energy
-129.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6421
Total magnetisation
17.4360
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3Tm2PuS6 Tm3Pu2S5 Nd2PuS3

Computed at

2024-11-13 20:03:45.735184

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: agm048480002).

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 agm048480002
data_agm048480002
_cell_length_a     7.86804
_cell_length_b     7.86804
_cell_length_c     7.86804
_cell_angle_alpha  59.36550
_cell_angle_beta   59.36550
_cell_angle_gamma  59.36550
_cell_volume       339.44348
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75640 0.75640 0.25053 1.00000
  S2 S 0.75640 0.25053 0.75640 1.00000
  S3 S 0.74686 0.74686 0.74686 1.00000
  S4 S 0.25053 0.75640 0.75640 1.00000
  S5 S 0.74947 0.24360 0.24360 1.00000
  S6 S 0.25314 0.25314 0.25314 1.00000
  S7 S 0.24360 0.74947 0.24360 1.00000
  S8 S 0.24360 0.24360 0.74947 1.00000
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