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Nd3Ho2PuS6

Alexandria ALEX

Alex-ID: agm032123652 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Ho2PuS6
Alex-ID
agm032123652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.12
ų
Cell a
8.9400
Å
Cell b
8.9400
Å
Cell c
8.0119
Å
α angle
76.50
°
β angle
103.50
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ho2PuS6
Nd
3.00 · 25.0%
Ho
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3178
eV/atom
Corrected total energy
-90.3848
eV
Raw total energy
-86.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.1674
Total magnetisation
5.7001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd3Ho2PuS6

Computed at

2025-01-22 01:18:37

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: agm032123652).

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 agm032123652
data_agm032123652
_cell_length_a     8.93996
_cell_length_b     8.93996
_cell_length_c     8.01186
_cell_angle_alpha  76.50230
_cell_angle_beta   103.49770
_cell_angle_gamma  154.35082
_cell_volume       269.11509
_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 0.00000 1.00000
  Nd2 Nd 0.83475 0.16525 0.66453 1.00000
  Nd3 Nd 0.16525 0.83475 0.33547 1.00000
  Ho1 Ho 0.83545 0.16455 0.17120 1.00000
  Ho2 Ho 0.16455 0.83545 0.82880 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33468 0.66532 0.40581 1.00000
  S2 S 0.67121 0.32879 0.07385 1.00000
  S3 S 0.66532 0.33468 0.59419 1.00000
  S4 S 0.00373 0.99627 0.74492 1.00000
  S5 S 0.99627 0.00373 0.25508 1.00000
  S6 S 0.32879 0.67121 0.92615 1.00000
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