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Pa(CuO2)3

Alexandria ALEX

Alex-ID: agm005992270 · Space group: Cmmm (#65)

Basic Information

Formula
Pa(CuO2)3
Alex-ID
agm005992270
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
119.57
ų
Cell a
3.6361
Å
Cell b
5.9575
Å
Cell c
5.9575
Å
α angle
112.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CuO2)3
Pa
1.00 · 10.0%
Cu
3.00 · 30.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-1.8906
eV/atom
Corrected total energy
-70.6334
eV
Raw total energy
-66.4197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
6.1038
Total magnetisation
1.7735
μB

Additional Information

Prototype ID

AB3C6_8_spg65

Decomposition

Cu5O6 Pa2O5 CuO

Computed at

2023-09-19 07:39:18

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: agm005992270).

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 agm005992270
data_agm005992270
_cell_length_a     3.63605
_cell_length_b     5.95745
_cell_length_c     5.95745
_cell_angle_alpha  112.10039
_cell_angle_beta   89.99970
_cell_angle_gamma  90.00030
_cell_volume       119.56629
_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 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  O1 O 1.00000 0.07972 0.33106 1.00000
  O2 O 0.00000 0.92028 0.66894 1.00000
  O3 O 0.00000 0.33106 0.07972 1.00000
  O4 O 1.00000 0.66894 0.92028 1.00000
  O5 O 0.50000 0.64002 0.35998 1.00000
  O6 O 0.50000 0.35998 0.64002 1.00000
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