Navigation

HEAS Data Platform · Materials Science Database

Pa2ClO6

Alexandria ALEX

Alex-ID: agm097550171 · Space group: Pmm2 (#25)

Basic Information

Formula
Pa2ClO6
Alex-ID
agm097550171
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
138.24
ų
Cell a
3.7490
Å
Cell b
3.8853
Å
Cell c
9.4907
Å
α angle
90.02
°
β angle
89.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2ClO6
Pa
2.00 · 22.2%
Cl
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-3.1139
eV/atom
Corrected total energy
-78.0259
eV
Raw total energy
-73.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.8782
Total magnetisation
0.5646
μB

Additional Information

Prototype ID

AB2C6_1372_spg121

Decomposition

ClO2 Pa2O5 Cl2O

Computed at

2025-04-07 04:11:05

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: agm097550171).

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 agm097550171
data_agm097550171
_cell_length_a     3.74900
_cell_length_b     3.88533
_cell_length_c     9.49072
_cell_angle_alpha  90.02090
_cell_angle_beta   89.81553
_cell_angle_gamma  89.99919
_cell_volume       138.24226
_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 0.16535 0.11121 0.01088 1.00000
  Pa2 Pa 0.66838 0.61095 0.70150 1.00000
  Cl1 Cl 0.16566 0.61139 0.33327 1.00000
  O1 O 0.16664 0.61103 0.87834 1.00000
  O2 O 0.16933 0.61090 0.59099 1.00000
  O3 O 0.16402 0.61134 0.15958 1.00000
  O4 O 0.66685 0.11101 0.85884 1.00000
  O5 O 0.66427 0.11131 0.12140 1.00000
  O6 O 0.66950 0.11086 0.59520 1.00000
Get direct link