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Pa4CuO10

Alexandria ALEX

Alex-ID: agm005994430 · Space group: I4/m (#87)

Basic Information

Formula
Pa4CuO10
Alex-ID
agm005994430
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
196.81
ų
Cell a
5.4008
Å
Cell b
6.6131
Å
Cell c
6.6131
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4CuO10
Pa
4.00 · 26.7%
Cu
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-3.6994
eV/atom
Corrected total energy
-147.2271
eV
Raw total energy
-140.2042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
8.3747
Total magnetisation
0.9389
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pa2O5 Cu

Computed at

2023-08-08 09:56:40.914295

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: agm005994430).

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 agm005994430
data_agm005994430
_cell_length_a     5.40082
_cell_length_b     6.61313
_cell_length_c     6.61313
_cell_angle_alpha  80.40157
_cell_angle_beta   65.89938
_cell_angle_gamma  65.89938
_cell_volume       196.81278
_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 0.39736 0.80713 0.39816 1.00000
  Pa2 Pa 0.79552 0.60184 0.80713 1.00000
  Pa3 Pa 0.20448 0.39816 0.19287 1.00000
  Pa4 Pa 0.60264 0.19287 0.60184 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.63818 0.31192 0.89226 1.00000
  O3 O 0.04990 0.10774 0.31192 1.00000
  O4 O 0.46956 0.89226 0.68808 1.00000
  O5 O 0.84236 0.68808 0.10774 1.00000
  O6 O 0.36182 0.68808 0.10774 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.15764 0.31192 0.89226 1.00000
  O9 O 0.53044 0.10774 0.31192 1.00000
  O10 O 0.95010 0.89226 0.68808 1.00000
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