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Pm2H4S

Alexandria ALEX

Alex-ID: agm006536046 · Space group: R-3m (#166)

Basic Information

Formula
Pm2H4S
Alex-ID
agm006536046
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.76
ų
Cell a
7.4611
Å
Cell b
7.4611
Å
Cell c
7.4611
Å
α angle
29.96
°
β angle
29.96
°
γ angle
29.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H4S
Pm
2.00 · 28.6%
H
4.00 · 57.1%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1769
eV/atom
Corrected total energy
-34.8261
eV
Raw total energy
-34.1627
eV

Electronic Structure

Indirect band gap
1.2836
eV
Direct band gap
1.3550
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Pm2H4S

Computed at

2024-09-26 07:06:57.484810

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: agm006536046).

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 agm006536046
data_agm006536046
_cell_length_a     7.46112
_cell_length_b     7.46112
_cell_length_c     7.46112
_cell_angle_alpha  29.96105
_cell_angle_beta   29.96105
_cell_angle_gamma  29.96105
_cell_volume       91.75505
_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 0.24490 0.24490 0.24490 1.00000
  Pm2 Pm 0.75510 0.75510 0.75510 1.00000
  H1 H 0.43208 0.43208 0.43208 1.00000
  H2 H 0.13659 0.13659 0.13659 1.00000
  H3 H 0.56792 0.56792 0.56792 1.00000
  H4 H 0.86341 0.86341 0.86341 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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