Ca(Pr5S8)2

Alexandria ALEX

Alex-ID: agm017113904 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula

Ca(Pr5S8)2

Alex-ID

agm017113904

Elements

Sites

Space group

P-4 (#81)

Crystal system

tetragonal

Volume

646.47

Å³

Cell a

8.6511

Cell b

8.6511

Cell c

8.6378

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(Pr5S8)2

1.00 · 3.7%

10.00 · 37.0%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0101

eV/atom

Formation energy

-2.4481

eV/atom

Corrected total energy

-181.9804

Raw total energy

-171.3651

Electronic Structure

Indirect band gap

1.8480

Direct band gap

1.8483

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB10C16_9_spg81

Decomposition

Pr2S3 CaS

Computed at

2025-03-09 07:35:16

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: agm017113904).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017113904
data_agm017113904
_cell_length_a     8.65114
_cell_length_b     8.65114
_cell_length_c     8.63781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       646.47276
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.62610 0.25298 0.86288 1.00000
  Pr2 Pr 0.50000 0.00000 0.24586 1.00000
  Pr3 Pr 0.25298 0.37390 0.13712 1.00000
  Pr4 Pr 0.37390 0.74702 0.86288 1.00000
  Pr5 Pr 0.25684 0.13456 0.62129 1.00000
  Pr6 Pr 0.13456 0.74316 0.37871 1.00000
  Pr7 Pr 0.00000 0.50000 0.75414 1.00000
  Pr8 Pr 0.74316 0.86544 0.62129 1.00000
  Pr9 Pr 0.86544 0.25684 0.37871 1.00000
  Pr10 Pr 0.74702 0.62610 0.13712 1.00000
  S1 S 0.68277 0.57727 0.81568 1.00000
  S2 S 0.57897 0.16851 0.54409 1.00000
  S3 S 0.67756 0.92933 0.94704 1.00000
  S4 S 0.32244 0.07067 0.94704 1.00000
  S5 S 0.31723 0.42273 0.81568 1.00000
  S6 S 0.57727 0.31723 0.18432 1.00000
  S7 S 0.42103 0.83149 0.54409 1.00000
  S8 S 0.17662 0.07350 0.30320 1.00000
  S9 S 0.42273 0.68277 0.18432 1.00000
  S10 S 0.07067 0.67756 0.05296 1.00000
  S11 S 0.16851 0.42103 0.45591 1.00000
  S12 S 0.83149 0.57897 0.45591 1.00000
  S13 S 0.82338 0.92650 0.30320 1.00000
  S14 S 0.07350 0.82338 0.69680 1.00000
  S15 S 0.92933 0.32244 0.05296 1.00000
  S16 S 0.92650 0.17662 0.69680 1.00000

Get direct link