Navigation

HEAS Data Platform · Materials Science Database

PrPaCoS4

Alexandria ALEX

Alex-ID: agm005054504 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrPaCoS4
Alex-ID
agm005054504
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.07
ų
Cell a
6.3753
Å
Cell b
5.7519
Å
Cell c
7.8653
Å
α angle
90.00
°
β angle
106.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPaCoS4
Pr
2.00 · 14.3%
Pa
2.00 · 14.3%
Co
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-1.8147
eV/atom
Corrected total energy
-101.2379
eV
Raw total energy
-95.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
8.5876
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD4_608_spg11

Decomposition

PaS2 Pr2PaS5 Co9S8 Co

Computed at

2022-07-16 13:34:15.545922

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: agm005054504).

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 agm005054504
data_agm005054504
_cell_length_a     6.37527
_cell_length_b     5.75186
_cell_length_c     7.86529
_cell_angle_alpha  90.00000
_cell_angle_beta   106.12663
_cell_angle_gamma  90.00000
_cell_volume       277.06816
_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 0.73907 0.75000 0.93671 1.00000
  Pr2 Pr 0.26093 0.25000 0.06329 1.00000
  Pa1 Pa 0.75063 0.75000 0.44315 1.00000
  Pa2 Pa 0.24937 0.25000 0.55685 1.00000
  Co1 Co 0.23671 0.75000 0.33526 1.00000
  Co2 Co 0.76329 0.25000 0.66474 1.00000
  S1 S 0.01706 0.50866 0.74437 1.00000
  S2 S 0.98294 0.00866 0.25563 1.00000
  S3 S 0.98294 0.49134 0.25563 1.00000
  S4 S 0.01706 0.99134 0.74437 1.00000
  S5 S 0.42612 0.75000 0.13247 1.00000
  S6 S 0.57388 0.25000 0.86753 1.00000
  S7 S 0.42554 0.75000 0.60503 1.00000
  S8 S 0.57446 0.25000 0.39497 1.00000
Get direct link