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Pa4Cl3O7

Alexandria ALEX

Alex-ID: agm005694364 · Space group: C2/m (#12)

Basic Information

Formula
Pa4Cl3O7
Alex-ID
agm005694364
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.81
ų
Cell a
4.3703
Å
Cell b
7.0660
Å
Cell c
8.2248
Å
α angle
80.28
°
β angle
74.59
°
γ angle
71.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Cl3O7
Pa
4.00 · 28.6%
Cl
3.00 · 21.4%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.2609
eV/atom
Formation energy
-3.3454
eV/atom
Corrected total energy
-123.2994
eV
Raw total energy
-118.3833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.3515
Total magnetisation
3.0705
μB

Additional Information

Prototype ID

A3B4C7_58_spg12

Decomposition

PaCl3O PaO2

Computed at

2023-06-29 18:35:41.732163

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: agm005694364).

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 agm005694364
data_agm005694364
_cell_length_a     4.37030
_cell_length_b     7.06599
_cell_length_c     8.22484
_cell_angle_alpha  80.27845
_cell_angle_beta   74.59279
_cell_angle_gamma  71.98601
_cell_volume       231.81316
_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 0.68946 0.42977 0.19131 1.00000
  Pa2 Pa 0.31054 0.57023 0.80869 1.00000
  Pa3 Pa 0.93866 0.87039 0.25229 1.00000
  Pa4 Pa 0.06134 0.12961 0.74771 1.00000
  Cl1 Cl 0.34120 0.17895 0.13865 1.00000
  Cl2 Cl 0.65880 0.82105 0.86135 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25449 0.85340 0.63761 1.00000
  O2 O 0.50364 0.26381 0.72890 1.00000
  O3 O 0.84522 0.40996 0.89960 1.00000
  O4 O 0.74551 0.14660 0.36239 1.00000
  O5 O 0.15478 0.59004 0.10040 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.49636 0.73619 0.27110 1.00000
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