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Pm2(HoS2)3

Alexandria ALEX

Alex-ID: agm005603530 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(HoS2)3
Alex-ID
agm005603530
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.97
ų
Cell a
6.8275
Å
Cell b
6.8076
Å
Cell c
6.8511
Å
α angle
80.45
°
β angle
70.67
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(HoS2)3
Pm
2.00 · 18.2%
Ho
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4329
eV/atom
Corrected total energy
-74.7629
eV
Raw total energy
-70.7821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pm2(HoS2)3

Computed at

2023-06-12 23:57:50.102449

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: agm005603530).

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 agm005603530
data_agm005603530
_cell_length_a     6.82749
_cell_length_b     6.80759
_cell_length_c     6.85107
_cell_angle_alpha  80.44688
_cell_angle_beta   70.67317
_cell_angle_gamma  59.90323
_cell_volume       259.97299
_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 0.16532 0.66936 0.50000 1.00000
  Pm2 Pm 0.83468 0.33064 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.33658 0.32683 0.00000 1.00000
  Ho3 Ho 0.66342 0.67317 1.00000 1.00000
  S1 S 0.41268 0.66791 0.76230 1.00000
  S2 S 0.74426 1.00000 0.75709 1.00000
  S3 S 0.08059 0.33209 0.76230 1.00000
  S4 S 0.25574 0.00000 0.24291 1.00000
  S5 S 0.58732 0.33209 0.23770 1.00000
  S6 S 0.91941 0.66791 0.23770 1.00000
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