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Pm2Cd(SeO)2

Alexandria ALEX

Alex-ID: agm004544403 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Cd(SeO)2
Alex-ID
agm004544403
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.84
ų
Cell a
3.9323
Å
Cell b
6.3323
Å
Cell c
6.8087
Å
α angle
66.22
°
β angle
73.22
°
γ angle
71.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Cd(SeO)2
Pm
2.00 · 28.6%
Cd
1.00 · 14.3%
Se
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1732
eV/atom
Formation energy
-2.3745
eV/atom
Corrected total energy
-43.9436
eV
Raw total energy
-42.5390
eV

Electronic Structure

Indirect band gap
2.1658
eV
Direct band gap
2.2073
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_151_spg12

Decomposition

Pm2SeO2 CdSe

Computed at

2022-06-22 23:37:04.264925

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: agm004544403).

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 agm004544403
data_agm004544403
_cell_length_a     3.93229
_cell_length_b     6.33234
_cell_length_c     6.80870
_cell_angle_alpha  66.21688
_cell_angle_beta   73.21568
_cell_angle_gamma  71.91107
_cell_volume       144.84479
_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 0.18978 0.36914 0.25130 1.00000
  Pm2 Pm 0.81022 0.63086 0.74870 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.56549 0.20023 0.66878 1.00000
  Se2 Se 0.43451 0.79977 0.33122 1.00000
  O1 O 0.21078 0.66836 0.91009 1.00000
  O2 O 0.78922 0.33164 0.08991 1.00000
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