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AcPrSeO

Alexandria ALEX

Alex-ID: agm005202476 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcPrSeO
Alex-ID
agm005202476
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.68
ų
Cell a
4.4504
Å
Cell b
4.4504
Å
Cell c
10.1324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrSeO
Ac
2.00 · 25.0%
Pr
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-2.3628
eV/atom
Corrected total energy
-53.5847
eV
Raw total energy
-52.1801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0653
eV
DOS at Fermi level
4.1526
Total magnetisation
0.0069
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

PrSe Ac2SeO2 Pr

Computed at

2022-07-10 16:02:57.671640

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: agm005202476).

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 agm005202476
data_agm005202476
_cell_length_a     4.45042
_cell_length_b     4.45042
_cell_length_c     10.13237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.68377
_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
  Ac1 Ac 0.00000 0.50000 0.88442 1.00000
  Ac2 Ac 0.50000 0.00000 0.11558 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.71388 1.00000
  Se2 Se 0.00000 0.50000 0.28612 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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