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Pr2Al2ZnSe6O

Alexandria ALEX

Alex-ID: agm011127148 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Pr2Al2ZnSe6O
Alex-ID
agm011127148
Elements
5
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
600.42
ų
Cell a
9.7314
Å
Cell b
9.7314
Å
Cell c
6.3402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al2ZnSe6O
Pr
4.00 · 16.7%
Al
4.00 · 16.7%
Zn
2.00 · 8.3%
Se
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.5985
eV/atom
Corrected total energy
-126.8417
eV
Raw total energy
-125.4371
eV

Electronic Structure

Indirect band gap
2.2303
eV
Direct band gap
2.2303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6_12_spg113

Decomposition

Pr9Al5Se21 Al2ZnSe4 ZnSe Al2O3

Computed at

2024-05-10 11:12:35.964505

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: agm011127148).

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 agm011127148
data_agm011127148
_cell_length_a     9.73138
_cell_length_b     9.73138
_cell_length_c     6.34021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.41634
_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 0.84571 0.65429 0.99827 1.00000
  Pr2 Pr 0.34571 0.84571 0.00173 1.00000
  Pr3 Pr 0.65429 0.15429 0.00173 1.00000
  Pr4 Pr 0.15429 0.34571 0.99827 1.00000
  Al1 Al 0.61814 0.88186 0.40170 1.00000
  Al2 Al 0.38186 0.11814 0.40170 1.00000
  Al3 Al 0.11814 0.61814 0.59830 1.00000
  Al4 Al 0.88186 0.38186 0.59830 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.93771 0.17024 0.76621 1.00000
  Se2 Se 0.06229 0.82976 0.76621 1.00000
  Se3 Se 0.17024 0.06229 0.23379 1.00000
  Se4 Se 0.82976 0.93771 0.23379 1.00000
  Se5 Se 0.67024 0.43771 0.76621 1.00000
  Se6 Se 0.56229 0.67024 0.23379 1.00000
  Se7 Se 0.43771 0.32976 0.23379 1.00000
  Se8 Se 0.32976 0.56229 0.76621 1.00000
  Se9 Se 0.36900 0.13100 0.77666 1.00000
  Se10 Se 0.86900 0.36900 0.22334 1.00000
  Se11 Se 0.13100 0.63100 0.22334 1.00000
  Se12 Se 0.63100 0.86900 0.77666 1.00000
  O1 O 0.50000 0.00000 0.27990 1.00000
  O2 O 0.00000 0.50000 0.72010 1.00000
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