Navigation

HEAS Data Platform · Materials Science Database

Ho2Tm3PuS6

Alexandria ALEX

Alex-ID: agm029356054 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Tm3PuS6
Alex-ID
agm029356054
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.57
ų
Cell a
6.7032
Å
Cell b
6.7032
Å
Cell c
6.7222
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Tm3PuS6
Ho
2.00 · 16.7%
Tm
3.00 · 25.0%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.2712
eV/atom
Corrected total energy
-88.9222
eV
Raw total energy
-84.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.8826
Total magnetisation
5.9362
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho2Tm3PuS6

Computed at

2025-01-01 09:38:20

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: agm029356054).

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 agm029356054
data_agm029356054
_cell_length_a     6.70321
_cell_length_b     6.70321
_cell_length_c     6.72224
_cell_angle_alpha  80.44358
_cell_angle_beta   99.55642
_cell_angle_gamma  59.94085
_cell_volume       246.56836
_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 0.33270 0.33270 0.00000 1.00000
  Ho2 Ho 0.66730 0.66730 0.00000 1.00000
  Tm1 Tm 0.16673 0.16673 0.50000 1.00000
  Tm2 Tm 0.83327 0.83327 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.42176 0.91445 0.25614 1.00000
  S2 S 0.25145 0.74855 0.74477 1.00000
  S3 S 0.57824 0.08555 0.74386 1.00000
  S4 S 0.08555 0.57824 0.25614 1.00000
  S5 S 0.74855 0.25145 0.25523 1.00000
  S6 S 0.91445 0.42176 0.74386 1.00000
Get direct link