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PrFeClO2

Alexandria ALEX

Alex-ID: agm005014447 · Space group: P2_1/m (#11)

Basic Information

Formula
PrFeClO2
Alex-ID
agm005014447
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.96
ų
Cell a
4.1181
Å
Cell b
6.5966
Å
Cell c
7.9137
Å
α angle
90.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrFeClO2
Pr
2.00 · 20.0%
Fe
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-2.6677
eV/atom
Corrected total energy
-75.5112
eV
Raw total energy
-67.2360
eV

Electronic Structure

Indirect band gap
2.8395
eV
Direct band gap
3.1023
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9756
μB

Additional Information

Prototype ID

ABCD2_29_spg11

Decomposition

FeO PrClO

Computed at

2022-07-04 21:27:31.269522

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: agm005014447).

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 agm005014447
data_agm005014447
_cell_length_a     4.11806
_cell_length_b     6.59660
_cell_length_c     7.91373
_cell_angle_alpha  90.79345
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.95786
_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 0.20131 0.61032 1.00000
  Pr2 Pr 0.25000 0.79869 0.38968 1.00000
  Fe1 Fe 0.25000 0.96924 0.87046 1.00000
  Fe2 Fe 0.75000 0.03076 0.12954 1.00000
  Cl1 Cl 0.75000 0.47693 0.30635 1.00000
  Cl2 Cl 0.25000 0.52307 0.69365 1.00000
  O1 O 0.75000 0.04484 0.87658 1.00000
  O2 O 0.25000 0.95516 0.12342 1.00000
  O3 O 0.25000 0.02859 0.62025 1.00000
  O4 O 0.75000 0.97141 0.37975 1.00000
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