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HoPuS3

Alexandria ALEX

Alex-ID: agm003710184 · Space group: P2_1/m (#11)

Basic Information

Formula
HoPuS3
Alex-ID
agm003710184
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
233.62
ų
Cell a
3.8885
Å
Cell b
7.7544
Å
Cell c
7.7629
Å
α angle
93.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPuS3
Ho
2.00 · 20.0%
Pu
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-2.2196
eV/atom
Corrected total energy
-84.7816
eV
Raw total energy
-80.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
18.1683
Total magnetisation
10.0012
μB

Additional Information

Prototype ID

ABC3_4874_spg11

Decomposition

Pu2S3 Ho2S3

Computed at

2022-04-18 00:55:44.129280

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: agm003710184).

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 agm003710184
data_agm003710184
_cell_length_a     3.88855
_cell_length_b     7.75443
_cell_length_c     7.76291
_cell_angle_alpha  93.57077
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       233.62412
_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
  Ho1 Ho 0.25001 0.85714 0.32436 1.00000
  Ho2 Ho 0.74999 0.14286 0.67564 1.00000
  Pu1 Pu 0.25000 0.38625 0.22764 1.00000
  Pu2 Pu 0.75000 0.61375 0.77236 1.00000
  S1 S 0.75001 0.62217 0.38397 1.00000
  S2 S 0.24999 0.37783 0.61603 1.00000
  S3 S 0.74999 0.31781 0.97967 1.00000
  S4 S 0.25000 0.89585 0.67968 1.00000
  S5 S 0.25001 0.68219 0.02033 1.00000
  S6 S 0.75000 0.10415 0.32032 1.00000
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