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Pr2In(SeO)2

Alexandria ALEX

Alex-ID: agm004555005 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2In(SeO)2
Alex-ID
agm004555005
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.78
ų
Cell a
3.9575
Å
Cell b
6.6272
Å
Cell c
6.9223
Å
α angle
66.31
°
β angle
73.39
°
γ angle
72.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2In(SeO)2
Pr
2.00 · 28.6%
In
1.00 · 14.3%
Se
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-2.2522
eV/atom
Corrected total energy
-45.0007
eV
Raw total energy
-43.5962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_151_spg12

Decomposition

Pr2SeO2 InSe

Computed at

2022-06-22 23:43:01.966242

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: agm004555005).

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 agm004555005
data_agm004555005
_cell_length_a     3.95746
_cell_length_b     6.62717
_cell_length_c     6.92229
_cell_angle_alpha  66.31103
_cell_angle_beta   73.39041
_cell_angle_gamma  72.62779
_cell_volume       155.78383
_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 0.18526 0.37694 0.25254 1.00000
  Pr2 Pr 0.81474 0.62306 0.74746 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.55447 0.21801 0.67306 1.00000
  Se2 Se 0.44553 0.78199 0.32694 1.00000
  O1 O 0.21186 0.66799 0.90829 1.00000
  O2 O 0.78814 0.33201 0.09171 1.00000
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