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CaPrIO2

Alexandria ALEX

Alex-ID: agm005010301 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPrIO2
Alex-ID
agm005010301
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
248.93
ų
Cell a
4.3148
Å
Cell b
7.1773
Å
Cell c
8.2056
Å
α angle
101.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrIO2
Ca
2.00 · 20.0%
Pr
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-3.0262
eV/atom
Corrected total energy
-66.7670
eV
Raw total energy
-63.9578
eV

Electronic Structure

Indirect band gap
3.6437
eV
Direct band gap
3.6878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

PrIO CaO

Computed at

2022-08-04 13:12:29.703381

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: agm005010301).

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 agm005010301
data_agm005010301
_cell_length_a     4.31483
_cell_length_b     7.17726
_cell_length_c     8.20564
_cell_angle_alpha  101.59370
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.93319
_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
  Ca1 Ca 0.25000 0.61951 0.89711 1.00000
  Ca2 Ca 0.75000 0.38049 0.10289 1.00000
  Pr1 Pr 0.25000 0.65390 0.39891 1.00000
  Pr2 Pr 0.75000 0.34610 0.60109 1.00000
  I1 I 0.25000 0.02402 0.75128 1.00000
  I2 I 0.75000 0.97598 0.24872 1.00000
  O1 O 0.75000 0.52197 0.38852 1.00000
  O2 O 0.25000 0.47803 0.61148 1.00000
  O3 O 0.75000 0.50317 0.86747 1.00000
  O4 O 0.25000 0.49683 0.13253 1.00000
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