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Pm3(YS2)2

Alexandria ALEX

Alex-ID: agm005692918 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm3(YS2)2
Alex-ID
agm005692918
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
218.21
ų
Cell a
3.9306
Å
Cell b
3.9306
Å
Cell c
16.3077
Å
α angle
90.03
°
β angle
89.97
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(YS2)2
Pm
3.00 · 33.3%
Y
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-2.0585
eV/atom
Corrected total energy
-62.2143
eV
Raw total energy
-59.5604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.7087
Total magnetisation
0.9510
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm4YS5 Y4S3 PmY8

Computed at

2023-06-30 21:57:37.087380

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: agm005692918).

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 agm005692918
data_agm005692918
_cell_length_a     3.93065
_cell_length_b     3.93065
_cell_length_c     16.30773
_cell_angle_alpha  90.02541
_cell_angle_beta   89.97459
_cell_angle_gamma  119.99564
_cell_volume       218.20863
_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 0.66623 0.33377 0.40692 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33377 0.66623 0.59308 1.00000
  Y1 Y 0.66703 0.33297 0.79640 1.00000
  Y2 Y 0.33297 0.66703 0.20360 1.00000
  S1 S 0.33353 0.66647 0.89377 1.00000
  S2 S 0.99957 0.00043 0.30013 1.00000
  S3 S 0.00043 0.99957 0.69987 1.00000
  S4 S 0.66647 0.33353 0.10623 1.00000
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