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Ac(PRu2)6

Alexandria ALEX

Alex-ID: agm082257253 · Space group: R-3m (#166)

Basic Information

Formula
Ac(PRu2)6
Alex-ID
agm082257253
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.73
ų
Cell a
6.8738
Å
Cell b
6.8738
Å
Cell c
6.8738
Å
α angle
104.53
°
β angle
104.53
°
γ angle
104.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PRu2)6
Ac
1.00 · 5.3%
P
6.00 · 31.6%
Ru
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.5225
eV/atom
Corrected total energy
-157.8057
eV
Raw total energy
-157.8057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1338
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Ac2P7Ru12 P2Ru3 Ru

Computed at

2025-02-25 23:02:40

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: agm082257253).

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 agm082257253
data_agm082257253
_cell_length_a     6.87375
_cell_length_b     6.87375
_cell_length_c     6.87375
_cell_angle_alpha  104.53423
_cell_angle_beta   104.53423
_cell_angle_gamma  104.53423
_cell_volume       286.73169
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.76460 0.32810 0.76460 1.00000
  P2 P 0.23540 0.67190 0.23540 1.00000
  P3 P 0.32810 0.76460 0.76460 1.00000
  P4 P 0.67190 0.23540 0.23540 1.00000
  P5 P 0.76460 0.76460 0.32810 1.00000
  P6 P 0.23540 0.23540 0.67190 1.00000
  Ru1 Ru 0.86470 0.50000 0.13530 1.00000
  Ru2 Ru 0.13530 0.50000 0.86470 1.00000
  Ru3 Ru 0.50000 0.13530 0.86470 1.00000
  Ru4 Ru 0.50000 0.86470 0.13530 1.00000
  Ru5 Ru 0.13530 0.86470 0.50000 1.00000
  Ru6 Ru 0.86470 0.13530 0.50000 1.00000
  Ru7 Ru 0.45159 0.18985 0.45159 1.00000
  Ru8 Ru 0.54841 0.81015 0.54841 1.00000
  Ru9 Ru 0.18985 0.45159 0.45159 1.00000
  Ru10 Ru 0.81015 0.54841 0.54841 1.00000
  Ru11 Ru 0.45159 0.45159 0.18985 1.00000
  Ru12 Ru 0.54841 0.54841 0.81015 1.00000
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