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CaPmIO2

Alexandria ALEX

Alex-ID: agm005010303 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPmIO2
Alex-ID
agm005010303
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
241.24
ų
Cell a
4.2780
Å
Cell b
7.1239
Å
Cell c
8.1166
Å
α angle
102.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPmIO2
Ca
2.00 · 20.0%
Pm
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-3.0596
eV/atom
Corrected total energy
-67.0346
eV
Raw total energy
-64.2254
eV

Electronic Structure

Indirect band gap
3.6494
eV
Direct band gap
3.6846
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

PmIO CaO

Computed at

2022-07-04 20:50:57.622835

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: agm005010303).

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 agm005010303
data_agm005010303
_cell_length_a     4.27803
_cell_length_b     7.12395
_cell_length_c     8.11661
_cell_angle_alpha  102.78026
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.23720
_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 0.62444 0.90074 1.00000
  Ca2 Ca 0.75000 0.37556 0.09926 1.00000
  Pm1 Pm 0.25000 0.64958 0.40109 1.00000
  Pm2 Pm 0.75000 0.35042 0.59891 1.00000
  I1 I 0.25000 0.02744 0.75004 1.00000
  I2 I 0.75000 0.97256 0.24996 1.00000
  O1 O 0.75000 0.52411 0.39111 1.00000
  O2 O 0.25000 0.47589 0.60889 1.00000
  O3 O 0.75000 0.50512 0.86624 1.00000
  O4 O 0.25000 0.49488 0.13376 1.00000
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