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Pr2CdOsO8

Alexandria ALEX

Alex-ID: agm004900366 · Space group: C2/m (#12)

Basic Information

Formula
Pr2CdOsO8
Alex-ID
agm004900366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.40
ų
Cell a
4.9374
Å
Cell b
4.9148
Å
Cell c
7.5021
Å
α angle
87.92
°
β angle
87.84
°
γ angle
93.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdOsO8
Pr
2.00 · 16.7%
Cd
1.00 · 8.3%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-2.3700
eV/atom
Corrected total energy
-89.8268
eV
Raw total energy
-84.2084
eV

Electronic Structure

Indirect band gap
0.9861
eV
Direct band gap
1.0949
eV
DOS at Fermi level
-0.0205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

PrO2 Pr6OsO12 OsO4 CdO

Computed at

2023-01-01 22:23:27.442251

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: agm004900366).

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 agm004900366
data_agm004900366
_cell_length_a     4.93737
_cell_length_b     4.91484
_cell_length_c     7.50210
_cell_angle_alpha  87.92158
_cell_angle_beta   87.83704
_cell_angle_gamma  93.71702
_cell_volume       181.39938
_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 0.45407 0.45136 0.74698 1.00000
  Pr2 Pr 0.54593 0.54864 0.25302 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13492 0.77659 0.18112 1.00000
  O2 O 0.73083 0.72711 0.95996 1.00000
  O3 O 0.77369 0.13561 0.17936 1.00000
  O4 O 0.86508 0.22341 0.81888 1.00000
  O5 O 0.26917 0.27289 0.04004 1.00000
  O6 O 0.22631 0.86439 0.82064 1.00000
  O7 O 0.69821 0.69908 0.52198 1.00000
  O8 O 0.30179 0.30092 0.47802 1.00000
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