Navigation

HEAS Data Platform · Materials Science Database

Pm2HoS6

Alexandria ALEX

Alex-ID: agm097364565 · Space group: P1 (#1)

Basic Information

Formula
Pm2HoS6
Alex-ID
agm097364565
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.66
ų
Cell a
5.1455
Å
Cell b
5.3122
Å
Cell c
8.5432
Å
α angle
88.92
°
β angle
85.11
°
γ angle
99.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoS6
Pm
2.00 · 22.2%
Ho
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1921
eV/atom
Formation energy
-1.9877
eV/atom
Corrected total energy
-56.7338
eV
Raw total energy
-52.7530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3793_spg8

Decomposition

Ho10S19 HoS10 PmS2

Computed at

2025-04-07 06:53:11

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: agm097364565).

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 agm097364565
data_agm097364565
_cell_length_a     5.14547
_cell_length_b     5.31225
_cell_length_c     8.54324
_cell_angle_alpha  88.92434
_cell_angle_beta   85.10536
_cell_angle_gamma  99.02684
_cell_volume       229.66490
_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
  Pm1 Pm 0.92020 0.97613 0.00594 1.00000
  Pm2 Pm 0.39465 0.87925 0.59863 1.00000
  Ho1 Ho 0.48379 0.40770 0.22675 1.00000
  S1 S 0.50442 0.62410 0.88378 1.00000
  S2 S 0.28466 0.35924 0.51594 1.00000
  S3 S 0.01879 0.48079 0.11227 1.00000
  S4 S 0.83512 0.72131 0.71840 1.00000
  S5 S 0.59446 0.91626 0.28544 1.00000
  S6 S 0.46391 0.13522 0.90284 1.00000
Get direct link