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Ho3Tm2PuS6

Alexandria ALEX

Alex-ID: agm025636742 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Tm2PuS6
Alex-ID
agm025636742
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.75
ų
Cell a
8.6825
Å
Cell b
8.6825
Å
Cell c
7.7713
Å
α angle
76.92
°
β angle
103.08
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm2PuS6
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-2.2819
eV/atom
Corrected total energy
-89.1576
eV
Raw total energy
-85.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.3699
Total magnetisation
5.7905
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ho2Tm3PuS6 Ho5PuS6

Computed at

2025-01-16 07:37:40

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: agm025636742).

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 agm025636742
data_agm025636742
_cell_length_a     8.68253
_cell_length_b     8.68253
_cell_length_c     7.77135
_cell_angle_alpha  76.91808
_cell_angle_beta   103.08192
_cell_angle_gamma  154.22930
_cell_volume       247.75069
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83636 0.16364 0.17135 1.00000
  Ho3 Ho 0.16364 0.83636 0.82865 1.00000
  Tm1 Tm 0.16503 0.83497 0.33580 1.00000
  Tm2 Tm 0.83497 0.16503 0.66420 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66984 0.33016 0.58294 1.00000
  S2 S 0.33194 0.66806 0.91360 1.00000
  S3 S 0.33016 0.66984 0.41706 1.00000
  S4 S 0.99878 0.00122 0.75328 1.00000
  S5 S 0.00122 0.99878 0.24672 1.00000
  S6 S 0.66806 0.33194 0.08640 1.00000
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