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PaCu2Hg2O7

Alexandria ALEX

Alex-ID: agm004589331 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
PaCu2Hg2O7
Alex-ID
agm004589331
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
169.34
ų
Cell a
5.4688
Å
Cell b
5.4688
Å
Cell c
7.2603
Å
α angle
67.88
°
β angle
67.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCu2Hg2O7
Pa
1.00 · 8.3%
Cu
2.00 · 16.7%
Hg
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3440
eV/atom
Formation energy
-1.3674
eV/atom
Corrected total energy
-69.6563
eV
Raw total energy
-64.7403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0105
Total magnetisation
0.4448
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

Cu5O6 Pa2HgO6 HgO5 HgO

Computed at

2022-06-26 01:48:09.539254

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: agm004589331).

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 agm004589331
data_agm004589331
_cell_length_a     5.46884
_cell_length_b     5.46884
_cell_length_c     7.26032
_cell_angle_alpha  67.87518
_cell_angle_beta   67.87518
_cell_angle_gamma  60.00000
_cell_volume       169.33739
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.90874 0.90874 0.27377 1.00000
  Cu2 Cu 0.09126 0.09126 0.72623 1.00000
  Hg1 Hg 0.68564 0.68564 0.94306 1.00000
  Hg2 Hg 0.31436 0.31436 0.05694 1.00000
  O1 O 0.26976 0.88171 0.28543 1.00000
  O2 O 0.56310 0.26976 0.28543 1.00000
  O3 O 0.88171 0.56310 0.28543 1.00000
  O4 O 0.43690 0.11829 0.71457 1.00000
  O5 O 0.73024 0.43690 0.71457 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.11829 0.73024 0.71457 1.00000
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