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Pr4ZnSCl2

Alexandria ALEX

Alex-ID: agm004860195 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4ZnSCl2
Alex-ID
agm004860195
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
211.04
ų
Cell a
4.1085
Å
Cell b
7.5872
Å
Cell c
7.1572
Å
α angle
71.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ZnSCl2
Pr
4.00 · 50.0%
Zn
1.00 · 12.5%
S
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.5182
eV/atom
Corrected total energy
-39.1946
eV
Raw total energy
-38.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0780
eV
DOS at Fermi level
4.7643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr8S7 Pr2Zn Pr3ZnCl3 Pr

Computed at

2022-07-19 15:26:54.086488

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: agm004860195).

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 agm004860195
data_agm004860195
_cell_length_a     4.10853
_cell_length_b     7.58721
_cell_length_c     7.15723
_cell_angle_alpha  71.07117
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       211.04175
_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 0.00000 0.73319 0.74397 1.00000
  Pr2 Pr 1.00000 0.26681 0.25602 1.00000
  Pr3 Pr 0.50000 0.72271 0.26825 1.00000
  Pr4 Pr 0.50000 0.27729 0.73175 1.00000
  Zn1 Zn 0.50000 0.50000 1.00000 1.00000
  S1 S 0.00000 0.49999 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 1.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
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