Navigation

HEAS Data Platform · Materials Science Database

Pr2ZnS

Alexandria ALEX

Alex-ID: agm005756733 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr2ZnS
Alex-ID
agm005756733
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.63
ų
Cell a
4.2729
Å
Cell b
4.0366
Å
Cell c
12.1486
Å
α angle
99.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnS
Pr
4.00 · 50.0%
Zn
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.3014
eV/atom
Corrected total energy
-40.3580
eV
Raw total energy
-39.0311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
5.5282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Pr4ZnS3 PrZn

Computed at

2023-07-13 15:29:08.525329

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: agm005756733).

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 agm005756733
data_agm005756733
_cell_length_a     4.27290
_cell_length_b     4.03658
_cell_length_c     12.14857
_cell_angle_alpha  99.56311
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.62534
_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 0.75000 0.68885 0.37771 1.00000
  Pr2 Pr 0.25000 0.31115 0.62229 1.00000
  Pr3 Pr 0.75000 0.92650 0.85301 1.00000
  Pr4 Pr 0.25000 0.07350 0.14699 1.00000
  Zn1 Zn 0.25000 0.46391 0.92781 1.00000
  Zn2 Zn 0.75000 0.53609 0.07219 1.00000
  S1 S 0.25000 0.19237 0.38474 1.00000
  S2 S 0.75000 0.80763 0.61526 1.00000
Get direct link