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Pr2ZnIn2Se6O

Alexandria ALEX

Alex-ID: agm011117618 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Pr2ZnIn2Se6O
Alex-ID
agm011117618
Elements
5
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
651.54
ų
Cell a
9.9383
Å
Cell b
9.9383
Å
Cell c
6.5966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZnIn2Se6O
Pr
4.00 · 16.7%
Zn
2.00 · 8.3%
In
4.00 · 16.7%
Se
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-1.2898
eV/atom
Corrected total energy
-115.5290
eV
Raw total energy
-114.1244
eV

Electronic Structure

Indirect band gap
1.3201
eV
Direct band gap
1.3201
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6_12_spg113

Decomposition

Zn(InSe2)2 Pr2SeO2 Pr2Se3

Computed at

2025-01-24 17:35:21

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: agm011117618).

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 agm011117618
data_agm011117618
_cell_length_a     9.93830
_cell_length_b     9.93830
_cell_length_c     6.59657
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       651.54117
_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 0.64724 0.85276 0.48026 1.00000
  Pr2 Pr 0.85276 0.35276 0.51974 1.00000
  Pr3 Pr 0.14724 0.64724 0.51974 1.00000
  Pr4 Pr 0.35276 0.14724 0.48026 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  In1 In 0.86933 0.63067 0.91861 1.00000
  In2 In 0.13067 0.36933 0.91861 1.00000
  In3 In 0.63067 0.13067 0.08139 1.00000
  In4 In 0.36933 0.86933 0.08139 1.00000
  Se1 Se 0.15749 0.93861 0.27433 1.00000
  Se2 Se 0.84251 0.06139 0.27433 1.00000
  Se3 Se 0.06139 0.15749 0.72567 1.00000
  Se4 Se 0.93861 0.84251 0.72567 1.00000
  Se5 Se 0.43861 0.65749 0.27433 1.00000
  Se6 Se 0.65749 0.56139 0.72567 1.00000
  Se7 Se 0.34251 0.43861 0.72567 1.00000
  Se8 Se 0.56139 0.34251 0.27433 1.00000
  Se9 Se 0.13264 0.36736 0.30588 1.00000
  Se10 Se 0.36736 0.86736 0.69412 1.00000
  Se11 Se 0.63264 0.13264 0.69412 1.00000
  Se12 Se 0.86736 0.63264 0.30588 1.00000
  O1 O 0.00000 0.50000 0.73590 1.00000
  O2 O 0.50000 0.00000 0.26410 1.00000
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