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PmCd2IO6

Alexandria ALEX

Alex-ID: agm004948720 · Space group: R3 (#146)

Basic Information

Formula
PmCd2IO6
Alex-ID
agm004948720
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
149.41
ų
Cell a
5.8454
Å
Cell b
5.8451
Å
Cell c
6.0740
Å
α angle
61.24
°
β angle
61.23
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCd2IO6
Pm
1.00 · 10.0%
Cd
2.00 · 20.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-1.7782
eV/atom
Corrected total energy
-55.6792
eV
Raw total energy
-51.4654
eV

Electronic Structure

Indirect band gap
2.4459
eV
Direct band gap
2.6303
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

PmIO4 CdO

Computed at

2022-07-29 11:07:26.539347

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: agm004948720).

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 agm004948720
data_agm004948720
_cell_length_a     5.84536
_cell_length_b     5.84512
_cell_length_c     6.07399
_cell_angle_alpha  61.23534
_cell_angle_beta   61.22916
_cell_angle_gamma  59.99129
_cell_volume       149.40890
_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
  Pm1 Pm 0.81246 0.81251 0.56262 1.00000
  Cd1 Cd 0.54505 0.54501 0.36498 1.00000
  Cd2 Cd 0.02497 0.02506 0.92497 1.00000
  I1 I 0.32139 0.32148 0.03569 1.00000
  O1 O 0.60158 0.20465 0.25450 1.00000
  O2 O 0.20468 0.93923 0.25439 1.00000
  O3 O 0.93939 0.60151 0.25442 1.00000
  O4 O 0.41562 0.67011 0.78783 1.00000
  O5 O 0.67018 0.12634 0.78783 1.00000
  O6 O 0.12628 0.41570 0.78798 1.00000
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