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Pa2Cd2O7

Alexandria ALEX

Alex-ID: agm078058671 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pa2Cd2O7
Alex-ID
agm078058671
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.19
ų
Cell a
5.6699
Å
Cell b
6.0284
Å
Cell c
5.8454
Å
α angle
102.45
°
β angle
92.28
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Cd2O7
Pa
2.00 · 18.2%
Cd
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0796
eV/atom
Corrected total energy
-89.4274
eV
Raw total energy
-84.5113
eV

Electronic Structure

Indirect band gap
2.7229
eV
Direct band gap
3.0173
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

Pa2Cd2O7

Computed at

2025-01-09 23:29:26

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: agm078058671).

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 agm078058671
data_agm078058671
_cell_length_a     5.66985
_cell_length_b     6.02836
_cell_length_c     5.84545
_cell_angle_alpha  102.44992
_cell_angle_beta   92.27769
_cell_angle_gamma  101.85868
_cell_volume       190.19466
_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
  Pa1 Pa 0.07171 0.68572 0.79312 1.00000
  Pa2 Pa 0.92829 0.31428 0.20688 1.00000
  Cd1 Cd 0.46154 0.24669 0.66460 1.00000
  Cd2 Cd 0.53846 0.75331 0.33540 1.00000
  O1 O 0.37585 0.87662 0.68101 1.00000
  O2 O 0.62415 0.12338 0.31899 1.00000
  O3 O 0.76935 0.44909 0.91752 1.00000
  O4 O 0.23065 0.55091 0.08248 1.00000
  O5 O 0.15633 0.37662 0.54355 1.00000
  O6 O 0.84367 0.62338 0.45645 1.00000
  O7 O 0.00000 0.00000 0.00000 1.00000
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