PrS7

Alexandria ALEX

Alex-ID: agm037831726 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

PrS7

Alex-ID

agm037831726

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,011.77

Å³

Cell a

4.5226

Cell b

11.0096

Cell c

20.6784

α angle

91.35

β angle

91.70

γ angle

100.41

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PrS7

4.00 · 12.5%

28.00 · 87.5%

Energy & Stability

Energy above hull

0.0840

eV/atom

Formation energy

-1.0581

eV/atom

Corrected total energy

-168.5624

Raw total energy

-149.9855

Electronic Structure

Indirect band gap

1.4441

Direct band gap

1.6329

DOS at Fermi level

-0.0004

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB7_234_spg1

Decomposition

PrS2 PrS18

Computed at

2024-12-15 01:14:41

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: agm037831726).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm037831726
data_agm037831726
_cell_length_a     4.52257
_cell_length_b     11.00959
_cell_length_c     20.67842
_cell_angle_alpha  91.35167
_cell_angle_beta   91.70428
_cell_angle_gamma  100.41161
_cell_volume       1011.77296
_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 0.76987 0.81016 0.45963 1.00000
  Pr2 Pr 0.21439 0.18959 0.53978 1.00000
  Pr3 Pr 0.79686 0.31459 0.04012 1.00000
  Pr4 Pr 0.21705 0.68519 0.96023 1.00000
  S1 S 0.90625 0.42607 0.16236 1.00000
  S2 S 0.10927 0.57397 0.83790 1.00000
  S3 S 0.86696 0.45685 0.33703 1.00000
  S4 S 0.08682 0.02503 0.83703 1.00000
  S5 S 0.12128 0.54334 0.66315 1.00000
  S6 S 0.92707 0.97487 0.16314 1.00000
  S7 S 0.14625 0.09259 0.66216 1.00000
  S8 S 0.84124 0.90751 0.33735 1.00000
  S9 S 0.22371 0.72986 0.53829 1.00000
  S10 S 0.75945 0.26969 0.46121 1.00000
  S11 S 0.22591 0.22556 0.96159 1.00000
  S12 S 0.78764 0.77456 0.03861 1.00000
  S13 S 0.35087 0.99069 0.45672 1.00000
  S14 S 0.63445 0.00889 0.54288 1.00000
  S15 S 0.01937 0.94874 0.06521 1.00000
  S16 S 0.99813 0.55942 0.56537 1.00000
  S17 S 0.99348 0.05157 0.93483 1.00000
  S18 S 0.98320 0.44123 0.43536 1.00000
  S19 S 0.63537 0.50431 0.95712 1.00000
  S20 S 0.37898 0.49551 0.04322 1.00000
  S21 S 0.67022 0.60829 0.33349 1.00000
  S22 S 0.31822 0.39173 0.66572 1.00000
  S23 S 0.73412 0.12741 0.16600 1.00000
  S24 S 0.28054 0.87262 0.83444 1.00000
  S25 S 0.05485 0.76044 0.33819 1.00000
  S26 S 0.93321 0.23983 0.66158 1.00000
  S27 S 0.11885 0.27871 0.16203 1.00000
  S28 S 0.89612 0.72119 0.83825 1.00000

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