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PmHoS3

Alexandria ALEX

Alex-ID: agm003710179 · Space group: R-3 (#148)

Basic Information

Formula
PmHoS3
Alex-ID
agm003710179
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
264.19
ų
Cell a
7.0045
Å
Cell b
7.0044
Å
Cell c
7.4173
Å
α angle
61.82
°
β angle
61.83
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHoS3
Pm
2.00 · 20.0%
Ho
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-2.4397
eV/atom
Corrected total energy
-67.8199
eV
Raw total energy
-63.8391
eV

Electronic Structure

Indirect band gap
2.4655
eV
Direct band gap
2.6172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2690_spg148

Decomposition

Pm(HoS2)3 Pm2S3

Computed at

2022-04-18 00:57:19.712073

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: agm003710179).

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 agm003710179
data_agm003710179
_cell_length_a     7.00447
_cell_length_b     7.00442
_cell_length_c     7.41730
_cell_angle_alpha  61.82272
_cell_angle_beta   61.82518
_cell_angle_gamma  59.99832
_cell_volume       264.18682
_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 0.35507 0.35505 0.93484 1.00000
  Pm2 Pm 0.64493 0.64495 0.06516 1.00000
  Ho1 Ho 0.84848 0.84853 0.45448 1.00000
  Ho2 Ho 0.15152 0.15147 0.54553 1.00000
  S1 S 0.76334 0.44625 0.74736 1.00000
  S2 S 0.04311 0.76327 0.74734 1.00000
  S3 S 0.44625 0.04313 0.74733 1.00000
  S4 S 0.23666 0.55375 0.25263 1.00000
  S5 S 0.95689 0.23673 0.25265 1.00000
  S6 S 0.55375 0.95687 0.25267 1.00000
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