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CdPNO5

Alexandria ALEX

Alex-ID: agm005237482 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CdPNO5
Alex-ID
agm005237482
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
251.50
ų
Cell a
5.6003
Å
Cell b
6.1839
Å
Cell c
7.2622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPNO5
Cd
2.00 · 12.5%
P
2.00 · 12.5%
N
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-1.7249
eV/atom
Corrected total energy
-105.7527
eV
Raw total energy
-98.7297
eV

Electronic Structure

Indirect band gap
2.4623
eV
Direct band gap
2.4623
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_155_spg31

Decomposition

Cd2P2O7 N2O NO2

Computed at

2023-05-07 08:22:15.102371

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: agm005237482).

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 agm005237482
data_agm005237482
_cell_length_a     5.60030
_cell_length_b     6.18386
_cell_length_c     7.26216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.49924
_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
  Cd1 Cd 0.44991 0.50000 0.02066 1.00000
  Cd2 Cd 0.94991 0.00000 0.97934 1.00000
  P1 P 0.90424 0.50000 0.78918 1.00000
  P2 P 0.40424 0.00000 0.21082 1.00000
  N1 N 0.17300 0.00000 0.53543 1.00000
  N2 N 0.67300 0.50000 0.46457 1.00000
  O1 O 0.76796 0.70020 0.86060 1.00000
  O2 O 0.76796 0.29980 0.86060 1.00000
  O3 O 0.26796 0.79980 0.13940 1.00000
  O4 O 0.26796 0.20020 0.13940 1.00000
  O5 O 0.17131 0.50000 0.80917 1.00000
  O6 O 0.67131 0.00000 0.19083 1.00000
  O7 O 0.21160 0.00000 0.69832 1.00000
  O8 O 0.71160 0.50000 0.30168 1.00000
  O9 O 0.89603 0.50000 0.55704 1.00000
  O10 O 0.39603 0.00000 0.44296 1.00000
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