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Ac5Pa2O12

Alexandria ALEX

Alex-ID: agm003368616 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pa2O12
Alex-ID
agm003368616
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.27
ų
Cell a
6.7456
Å
Cell b
7.6106
Å
Cell c
8.1244
Å
α angle
105.33
°
β angle
90.00
°
γ angle
116.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pa2O12
Ac
5.00 · 26.3%
Pa
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-3.8783
eV/atom
Corrected total energy
-172.7261
eV
Raw total energy
-164.2986
eV

Electronic Structure

Indirect band gap
0.1227
eV
Direct band gap
0.2325
eV
DOS at Fermi level
3.2625
Total magnetisation
1.0323
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Ac2Pa2O7 Ac3PaO7 Pa

Computed at

2022-02-07 07:28:40.015519

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: agm003368616).

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 agm003368616
data_agm003368616
_cell_length_a     6.74559
_cell_length_b     7.61056
_cell_length_c     8.12444
_cell_angle_alpha  105.32673
_cell_angle_beta   90.00000
_cell_angle_gamma  116.30652
_cell_volume       357.27144
_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 0.30030 0.60059 0.63492 1.00000
  Ac2 Ac 0.30194 0.60388 0.16929 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Ac4 Ac 0.69806 0.39612 0.83071 1.00000
  Ac5 Ac 0.69970 0.39941 0.36508 1.00000
  Pa1 Pa 0.75760 0.00000 0.00000 1.00000
  Pa2 Pa 0.24240 1.00000 1.00000 1.00000
  O1 O 0.00178 0.00355 0.18954 1.00000
  O2 O 0.10593 0.66971 0.91685 1.00000
  O3 O 0.56378 0.66971 0.91685 1.00000
  O4 O 0.09285 0.68743 0.42296 1.00000
  O5 O 0.59458 0.68743 0.42296 1.00000
  O6 O 0.50259 0.00518 0.82297 1.00000
  O7 O 0.49741 0.99482 0.17703 1.00000
  O8 O 0.90715 0.31257 0.57704 1.00000
  O9 O 0.40542 0.31257 0.57704 1.00000
  O10 O 0.89407 0.33029 0.08315 1.00000
  O11 O 0.43622 0.33029 0.08315 1.00000
  O12 O 0.99822 0.99645 0.81046 1.00000
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