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Pa(CuO3)2

Alexandria ALEX

Alex-ID: agm005654835 · Space group: P-31m (#162)

Basic Information

Formula
Pa(CuO3)2
Alex-ID
agm005654835
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
104.43
ų
Cell a
4.7708
Å
Cell b
5.0276
Å
Cell c
5.0276
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CuO3)2
Pa
1.00 · 11.1%
Cu
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-1.9090
eV/atom
Corrected total energy
-64.7485
eV
Raw total energy
-60.5347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1809
Total magnetisation
3.0283
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

Cu5O6 CuO5 Pa2O5

Computed at

2023-07-09 00:44:01.923155

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: agm005654835).

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 agm005654835
data_agm005654835
_cell_length_a     4.77084
_cell_length_b     5.02756
_cell_length_c     5.02756
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99995
_cell_angle_gamma  89.99995
_cell_volume       104.43367
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.66667 0.33333 1.00000
  Cu2 Cu 0.50000 0.33333 0.66667 1.00000
  O1 O 0.72824 0.65018 0.65018 1.00000
  O2 O 0.27176 0.65018 1.00000 1.00000
  O3 O 0.27176 1.00000 0.65018 1.00000
  O4 O 0.72824 0.34982 0.00000 1.00000
  O5 O 0.27176 0.34982 0.34982 1.00000
  O6 O 0.72824 0.00000 0.34982 1.00000
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