Pr7AsS5

Alexandria ALEX

Alex-ID: agm006080943 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Pr7AsS5

Alex-ID

agm006080943

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

672.29

Å³

Cell a

4.0936

Cell b

7.0544

Cell c

24.3357

α angle

90.01

β angle

90.00

γ angle

106.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr7AsS5

14.00 · 53.8%

2.00 · 7.7%

10.00 · 38.5%

Energy & Stability

Energy above hull

0.0296

eV/atom

Formation energy

-2.0206

eV/atom

Corrected total energy

-170.0835

Raw total energy

-163.4488

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0127

DOS at Fermi level

13.5939

Total magnetisation

-0.0016

μB

Additional Information

Prototype ID

AB5C7_26_spg63

Decomposition

Pr6AsS5 Pr

Computed at

2023-08-09 13:36:47.106611

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: agm006080943).

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 agm006080943
data_agm006080943
_cell_length_a     4.09361
_cell_length_b     7.05441
_cell_length_c     24.33565
_cell_angle_alpha  90.01002
_cell_angle_beta   90.00060
_cell_angle_gamma  106.93482
_cell_volume       672.29113
_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 0.47039 0.93970 0.24996 1.00000
  Pr2 Pr 0.53017 0.06141 0.75000 1.00000
  Pr3 Pr 0.63750 0.27585 0.03772 1.00000
  Pr4 Pr 0.36329 0.72573 0.96231 1.00000
  Pr5 Pr 0.36316 0.72547 0.53771 1.00000
  Pr6 Pr 0.63720 0.27526 0.46230 1.00000
  Pr7 Pr 0.19010 0.37933 0.17785 1.00000
  Pr8 Pr 0.81063 0.62213 0.82215 1.00000
  Pr9 Pr 0.81059 0.62207 0.67783 1.00000
  Pr10 Pr 0.18981 0.37873 0.32216 1.00000
  Pr11 Pr 0.91074 0.82106 0.11290 1.00000
  Pr12 Pr 0.09008 0.18056 0.88703 1.00000
  Pr13 Pr 0.09001 0.18044 0.61298 1.00000
  Pr14 Pr 0.91032 0.82022 0.38693 1.00000
  As1 As 0.80869 0.61674 0.25022 1.00000
  As2 As 0.19188 0.38440 0.74997 1.00000
  S1 S 0.00040 0.00082 0.99999 1.00000
  S2 S 0.72485 0.44907 0.92878 1.00000
  S3 S 0.27591 0.55246 0.07123 1.00000
  S4 S 0.55079 0.10123 0.35654 1.00000
  S5 S 0.44959 0.89953 0.64346 1.00000
  S6 S 0.00017 0.00033 0.49998 1.00000
  S7 S 0.27565 0.55195 0.42878 1.00000
  S8 S 0.72473 0.44882 0.57121 1.00000
  S9 S 0.44962 0.89959 0.85655 1.00000
  S10 S 0.55114 0.10192 0.14346 1.00000

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