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Ac2PaO9

Alexandria ALEX

Alex-ID: agm101201617 · Space group: P1 (#1)

Basic Information

Formula
Ac2PaO9
Alex-ID
agm101201617
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.40
ų
Cell a
4.3383
Å
Cell b
6.8731
Å
Cell c
6.7158
Å
α angle
121.76
°
β angle
95.73
°
γ angle
87.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PaO9
Ac
2.00 · 16.7%
Pa
1.00 · 8.3%
O
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-2.8346
eV/atom
Corrected total energy
-96.3551
eV
Raw total energy
-90.0345
eV

Electronic Structure

Indirect band gap
0.0480
eV
Direct band gap
0.2775
eV
DOS at Fermi level
2.3530
Total magnetisation
1.0630
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

AcPaO4 AcO3 PaO6

Computed at

2025-05-20 11:16:21

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: agm101201617).

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 agm101201617
data_agm101201617
_cell_length_a     4.33828
_cell_length_b     6.87310
_cell_length_c     6.71583
_cell_angle_alpha  121.75657
_cell_angle_beta   95.73279
_cell_angle_gamma  87.74940
_cell_volume       169.39726
_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
  Ac1 Ac 0.92324 0.32294 0.65226 1.00000
  Ac2 Ac 0.33864 0.66284 0.37043 1.00000
  Pa1 Pa 0.97531 0.00794 0.00599 1.00000
  O1 O 0.44834 0.09788 0.65550 1.00000
  O2 O 0.00866 0.31997 0.02434 1.00000
  O3 O 0.94259 0.70996 0.65068 1.00000
  O4 O 0.45407 0.57418 0.92947 1.00000
  O5 O 0.47115 0.79363 0.97529 1.00000
  O6 O 0.45830 0.01348 0.81380 1.00000
  O7 O 0.63876 0.30597 0.28005 1.00000
  O8 O 0.97155 0.91631 0.26168 1.00000
  O9 O 0.36939 0.27490 0.38051 1.00000
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