CsPrS14

Alexandria ALEX

Alex-ID: agm013166147 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

CsPrS14

Alex-ID

agm013166147

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,107.88

Å³

Cell a

9.3177

Cell b

9.3177

Cell c

15.2504

α angle

85.10

β angle

85.10

γ angle

57.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsPrS14

2.00 · 6.3%

28.00 · 87.5%

Energy & Stability

Energy above hull

0.0815

eV/atom

Formation energy

-0.9145

eV/atom

Corrected total energy

-156.1129

Raw total energy

-137.5360

Electronic Structure

Indirect band gap

0.5031

Direct band gap

0.5252

DOS at Fermi level

-0.6477

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC14_118_spg15

Decomposition

PrS2 PrS18 CsS10

Computed at

2024-09-13 13:07:21.824011

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: agm013166147).

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 agm013166147
data_agm013166147
_cell_length_a     9.31774
_cell_length_b     9.31774
_cell_length_c     15.25043
_cell_angle_alpha  85.09741
_cell_angle_beta   85.09741
_cell_angle_gamma  57.21774
_cell_volume       1107.88321
_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
  Cs1 Cs 0.48369 0.51631 0.25000 1.00000
  Cs2 Cs 0.51631 0.48369 0.75000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  S1 S 0.86474 0.01827 0.78681 1.00000
  S2 S 0.13526 0.98173 0.21319 1.00000
  S3 S 0.01827 0.86474 0.28681 1.00000
  S4 S 0.98173 0.13526 0.71319 1.00000
  S5 S 0.65151 0.15644 0.39526 1.00000
  S6 S 0.34849 0.84356 0.60474 1.00000
  S7 S 0.15644 0.65151 0.89526 1.00000
  S8 S 0.84356 0.34849 0.10474 1.00000
  S9 S 0.91115 0.98297 0.40317 1.00000
  S10 S 0.08885 0.01703 0.59683 1.00000
  S11 S 0.98297 0.91115 0.90317 1.00000
  S12 S 0.01703 0.08885 0.09683 1.00000
  S13 S 0.10678 0.41282 0.60876 1.00000
  S14 S 0.33008 0.02472 0.93182 1.00000
  S15 S 0.41282 0.10678 0.10876 1.00000
  S16 S 0.02472 0.33008 0.43182 1.00000
  S17 S 0.89322 0.58718 0.39124 1.00000
  S18 S 0.66992 0.97528 0.06818 1.00000
  S19 S 0.58718 0.89322 0.89124 1.00000
  S20 S 0.97528 0.66992 0.56818 1.00000
  S21 S 0.33305 0.35175 0.07691 1.00000
  S22 S 0.25551 0.23267 0.36997 1.00000
  S23 S 0.35175 0.33305 0.57691 1.00000
  S24 S 0.23267 0.25551 0.86997 1.00000
  S25 S 0.66695 0.64825 0.92309 1.00000
  S26 S 0.74449 0.76733 0.63003 1.00000
  S27 S 0.64825 0.66695 0.42309 1.00000
  S28 S 0.76733 0.74449 0.13003 1.00000

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