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Pm2CdO

Alexandria ALEX

Alex-ID: agm005686262 · Space group: Pnma (#62)

Basic Information

Formula
Pm2CdO
Alex-ID
agm005686262
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
386.06
ų
Cell a
5.0773
Å
Cell b
7.2025
Å
Cell c
10.5568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdO
Pm
8.00 · 50.0%
Cd
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-1.6492
eV/atom
Corrected total energy
-87.9185
eV
Raw total energy
-85.1093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0715
eV
DOS at Fermi level
6.1929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1368_spg62

Decomposition

Pm3CdO PmCd Pm2O3

Computed at

2023-07-13 08:10:14.494393

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: agm005686262).

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 agm005686262
data_agm005686262
_cell_length_a     5.07734
_cell_length_b     7.20249
_cell_length_c     10.55683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.05770
_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 0.75000 0.99863 0.60537 1.00000
  Pm2 Pm 0.25000 0.50137 0.10537 1.00000
  Pm3 Pm 0.25000 0.00137 0.39463 1.00000
  Pm4 Pm 0.75000 0.49863 0.89463 1.00000
  Pm5 Pm 0.75000 0.71039 0.28003 1.00000
  Pm6 Pm 0.25000 0.78961 0.78003 1.00000
  Pm7 Pm 0.25000 0.28961 0.71997 1.00000
  Pm8 Pm 0.75000 0.21039 0.21997 1.00000
  Cd1 Cd 0.75000 0.50835 0.58039 1.00000
  Cd2 Cd 0.25000 0.99165 0.08039 1.00000
  Cd3 Cd 0.25000 0.49165 0.41961 1.00000
  Cd4 Cd 0.75000 0.00835 0.91961 1.00000
  O1 O 0.75000 0.99505 0.38677 1.00000
  O2 O 0.25000 0.50495 0.88677 1.00000
  O3 O 0.25000 0.00495 0.61323 1.00000
  O4 O 0.75000 0.49505 0.11323 1.00000
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