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Pr5Hf2AgS5O7

Alexandria ALEX

Alex-ID: agm010917065 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr5Hf2AgS5O7
Alex-ID
agm010917065
Elements
5
Sites
80
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,493.81
ų
Cell a
4.0256
Å
Cell b
18.4606
Å
Cell c
20.1011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Hf2AgS5O7
Pr
20.00 · 25.0%
Hf
8.00 · 10.0%
Ag
4.00 · 5.0%
S
20.00 · 25.0%
O
28.00 · 35.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-3.1121
eV/atom
Corrected total energy
-657.0599
eV
Raw total energy
-624.1266
eV

Electronic Structure

Indirect band gap
2.3213
eV
Direct band gap
2.3213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D5E7_0_spg62

Decomposition

Pr10S19 Pr2Hf2S2O5 Pr2SO2 Ag2S Ag

Computed at

2024-12-11 20:18:21

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: agm010917065).

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 agm010917065
data_agm010917065
_cell_length_a     4.02559
_cell_length_b     18.46062
_cell_length_c     20.10105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1493.80843
_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 0.25000 0.71018 0.81475 1.00000
  Pr2 Pr 0.75000 0.50058 0.60226 1.00000
  Pr3 Pr 0.25000 0.52636 0.17816 1.00000
  Pr4 Pr 0.25000 0.97364 0.67816 1.00000
  Pr5 Pr 0.25000 0.49942 0.39774 1.00000
  Pr6 Pr 0.25000 0.78982 0.31475 1.00000
  Pr7 Pr 0.75000 0.80207 0.95645 1.00000
  Pr8 Pr 0.75000 0.28982 0.18525 1.00000
  Pr9 Pr 0.25000 0.00058 0.89774 1.00000
  Pr10 Pr 0.75000 0.47364 0.82184 1.00000
  Pr11 Pr 0.25000 0.87718 0.48776 1.00000
  Pr12 Pr 0.25000 0.62282 0.98776 1.00000
  Pr13 Pr 0.75000 0.21018 0.68525 1.00000
  Pr14 Pr 0.75000 0.99942 0.10226 1.00000
  Pr15 Pr 0.75000 0.37718 0.01224 1.00000
  Pr16 Pr 0.25000 0.19793 0.04355 1.00000
  Pr17 Pr 0.75000 0.69793 0.45645 1.00000
  Pr18 Pr 0.75000 0.02636 0.32184 1.00000
  Pr19 Pr 0.75000 0.12282 0.51224 1.00000
  Pr20 Pr 0.25000 0.30207 0.54355 1.00000
  Hf1 Hf 0.75000 0.82705 0.62257 1.00000
  Hf2 Hf 0.25000 0.17295 0.37743 1.00000
  Hf3 Hf 0.25000 0.39038 0.69703 1.00000
  Hf4 Hf 0.75000 0.89038 0.80297 1.00000
  Hf5 Hf 0.25000 0.10962 0.19703 1.00000
  Hf6 Hf 0.75000 0.60962 0.30297 1.00000
  Hf7 Hf 0.25000 0.32705 0.87743 1.00000
  Hf8 Hf 0.75000 0.67295 0.12257 1.00000
  Ag1 Ag 0.75000 0.15084 0.85999 1.00000
  Ag2 Ag 0.25000 0.65084 0.64001 1.00000
  Ag3 Ag 0.25000 0.84916 0.14001 1.00000
  Ag4 Ag 0.75000 0.34916 0.35999 1.00000
  S1 S 0.75000 0.04109 0.77862 1.00000
  S2 S 0.75000 0.78352 0.19319 1.00000
  S3 S 0.25000 0.11696 0.62608 1.00000
  S4 S 0.25000 0.21648 0.80681 1.00000
  S5 S 0.75000 0.53183 0.06580 1.00000
  S6 S 0.75000 0.88304 0.37392 1.00000
  S7 S 0.75000 0.61696 0.87392 1.00000
  S8 S 0.25000 0.28352 0.30681 1.00000
  S9 S 0.25000 0.38304 0.12608 1.00000
  S10 S 0.75000 0.09314 0.97370 1.00000
  S11 S 0.25000 0.90686 0.02630 1.00000
  S12 S 0.25000 0.95891 0.22138 1.00000
  S13 S 0.25000 0.59314 0.52630 1.00000
  S14 S 0.75000 0.71648 0.69319 1.00000
  S15 S 0.75000 0.40686 0.47370 1.00000
  S16 S 0.25000 0.46817 0.93420 1.00000
  S17 S 0.25000 0.54109 0.72138 1.00000
  S18 S 0.75000 0.45891 0.27862 1.00000
  S19 S 0.75000 0.96817 0.56580 1.00000
  S20 S 0.25000 0.03183 0.43420 1.00000
  O1 O 0.25000 0.75597 0.42854 1.00000
  O2 O 0.25000 0.21188 0.16632 1.00000
  O3 O 0.75000 0.69599 0.02495 1.00000
  O4 O 0.25000 0.90835 0.80020 1.00000
  O5 O 0.75000 0.40835 0.69980 1.00000
  O6 O 0.25000 0.59165 0.30020 1.00000
  O7 O 0.25000 0.65119 0.11575 1.00000
  O8 O 0.75000 0.09165 0.19980 1.00000
  O9 O 0.25000 0.84881 0.61575 1.00000
  O10 O 0.75000 0.78812 0.83368 1.00000
  O11 O 0.75000 0.89907 0.70129 1.00000
  O12 O 0.25000 0.30401 0.97505 1.00000
  O13 O 0.75000 0.57237 0.39846 1.00000
  O14 O 0.75000 0.92763 0.89846 1.00000
  O15 O 0.75000 0.24403 0.57146 1.00000
  O16 O 0.75000 0.25597 0.07146 1.00000
  O17 O 0.75000 0.60093 0.20129 1.00000
  O18 O 0.25000 0.74403 0.92854 1.00000
  O19 O 0.75000 0.15119 0.38425 1.00000
  O20 O 0.25000 0.19599 0.47505 1.00000
  O21 O 0.25000 0.07237 0.10154 1.00000
  O22 O 0.25000 0.10093 0.29871 1.00000
  O23 O 0.75000 0.71188 0.33368 1.00000
  O24 O 0.25000 0.39907 0.79871 1.00000
  O25 O 0.75000 0.34881 0.88425 1.00000
  O26 O 0.25000 0.28812 0.66632 1.00000
  O27 O 0.25000 0.42763 0.60154 1.00000
  O28 O 0.75000 0.80401 0.52495 1.00000
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