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PrH7S2

Alexandria ALEX

Alex-ID: agm006199837 · Space group: P1 (#1)

Basic Information

Formula
PrH7S2
Alex-ID
agm006199837
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.77
ų
Cell a
7.0695
Å
Cell b
9.1659
Å
Cell c
7.1514
Å
α angle
156.15
°
β angle
46.58
°
γ angle
123.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH7S2
Pr
1.00 · 10.0%
H
7.00 · 70.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.6273
eV/atom
Corrected total energy
-41.9897
eV
Raw total energy
-40.6628
eV

Electronic Structure

Indirect band gap
3.2296
eV
Direct band gap
3.3070
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1041_spg1

Decomposition

H3S Pr2S3 H2

Computed at

2023-12-04 05:31:45

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: agm006199837).

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 agm006199837
data_agm006199837
_cell_length_a     7.06948
_cell_length_b     9.16593
_cell_length_c     7.15142
_cell_angle_alpha  156.15415
_cell_angle_beta   46.58106
_cell_angle_gamma  123.73649
_cell_volume       131.77019
_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
  Pr1 Pr 0.04244 0.27609 0.78361 1.00000
  H1 H 0.08214 0.66184 0.96723 1.00000
  H2 H 0.96865 0.52431 0.45745 1.00000
  H3 H 0.81761 0.55203 0.57878 1.00000
  H4 H 0.81565 0.11419 0.44712 1.00000
  H5 H 0.19014 0.96789 0.76825 1.00000
  H6 H 0.51996 0.88931 0.65770 1.00000
  H7 H 0.86007 0.29152 0.59892 1.00000
  S1 S 0.59518 0.97039 0.87544 1.00000
  S2 S 0.34055 0.80982 0.33367 1.00000
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