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KAc2PaO6

Alexandria ALEX

Alex-ID: agm004954366 · Space group: R3 (#146)

Basic Information

Formula
KAc2PaO6
Alex-ID
agm004954366
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
193.01
ų
Cell a
6.3849
Å
Cell b
6.3848
Å
Cell c
6.5936
Å
α angle
61.04
°
β angle
61.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc2PaO6
K
1.00 · 10.0%
Ac
2.00 · 20.0%
Pa
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-3.6269
eV/atom
Corrected total energy
-84.8357
eV
Raw total energy
-80.6219
eV

Electronic Structure

Indirect band gap
3.5325
eV
Direct band gap
3.5722
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

K3PaO4 Ac3PaO7

Computed at

2022-07-30 12:00:11.096044

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: agm004954366).

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 agm004954366
data_agm004954366
_cell_length_a     6.38486
_cell_length_b     6.38485
_cell_length_c     6.59362
_cell_angle_alpha  61.04157
_cell_angle_beta   61.04146
_cell_angle_gamma  59.99957
_cell_volume       193.00557
_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
  K1 K 0.79394 0.79394 0.61817 1.00000
  Ac1 Ac 0.53038 0.53038 0.40887 1.00000
  Ac2 Ac 0.02026 0.02026 0.93921 1.00000
  Pa1 Pa 0.31825 0.31825 0.04526 1.00000
  O1 O 0.58165 0.23503 0.22421 1.00000
  O2 O 0.23502 0.95911 0.22421 1.00000
  O3 O 0.95911 0.58165 0.22421 1.00000
  O4 O 0.37623 0.67776 0.77702 1.00000
  O5 O 0.67776 0.16898 0.77702 1.00000
  O6 O 0.16899 0.37623 0.77702 1.00000
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