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LiHoPu2S5

Alexandria ALEX

Alex-ID: agm005159253 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiHoPu2S5
Alex-ID
agm005159253
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
373.89
ų
Cell a
3.9030
Å
Cell b
8.3768
Å
Cell c
11.7594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHoPu2S5
Li
2.00 · 11.1%
Ho
2.00 · 11.1%
Pu
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-2.0072
eV/atom
Corrected total energy
-147.7160
eV
Raw total energy
-141.0814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
41.1947
Total magnetisation
-0.0707
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

LiHoS2 Pu2S3

Computed at

2023-01-09 17:30:42.644738

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: agm005159253).

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 agm005159253
data_agm005159253
_cell_length_a     3.90305
_cell_length_b     8.37677
_cell_length_c     11.75942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47189
_cell_volume       373.89415
_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
  Li1 Li 0.51479 0.02958 0.97947 1.00000
  Li2 Li 0.48521 0.97042 0.47947 1.00000
  Ho1 Ho 0.80139 0.60279 0.50180 1.00000
  Ho2 Ho 0.19861 0.39721 0.00180 1.00000
  Pu1 Pu 0.87497 0.74995 0.79791 1.00000
  Pu2 Pu 0.10739 0.21477 0.68225 1.00000
  Pu3 Pu 0.12503 0.25005 0.29791 1.00000
  Pu4 Pu 0.89261 0.78523 0.18225 1.00000
  S1 S 0.36364 0.72727 0.99930 1.00000
  S2 S 0.68863 0.37726 0.84323 1.00000
  S3 S 0.49843 0.99687 0.78140 1.00000
  S4 S 0.28708 0.57417 0.66414 1.00000
  S5 S 0.95335 0.90671 0.57446 1.00000
  S6 S 0.63636 0.27273 0.49930 1.00000
  S7 S 0.31137 0.62274 0.34323 1.00000
  S8 S 0.50157 0.00313 0.28140 1.00000
  S9 S 0.71292 0.42583 0.16414 1.00000
  S10 S 0.04665 0.09329 0.07446 1.00000
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