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Ac12Pd2Ru5

Alexandria ALEX

Alex-ID: agm005668517 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Pd2Ru5
Alex-ID
agm005668517
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
642.05
ų
Cell a
8.0522
Å
Cell b
8.9297
Å
Cell c
10.4835
Å
α angle
105.48
°
β angle
90.00
°
γ angle
116.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Pd2Ru5
Ac
12.00 · 63.2%
Pd
2.00 · 10.5%
Ru
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-110.5107
eV
Raw total energy
-110.5107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
12.9638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

AcPd Ac2Ru

Computed at

2023-06-26 07:17:44.875966

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: agm005668517).

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 agm005668517
data_agm005668517
_cell_length_a     8.05221
_cell_length_b     8.92972
_cell_length_c     10.48348
_cell_angle_alpha  105.48198
_cell_angle_beta   90.00000
_cell_angle_gamma  116.79927
_cell_volume       642.04697
_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 0.91710 0.83420 0.19196 1.00000
  Ac2 Ac 0.06023 0.61701 0.84946 1.00000
  Ac3 Ac 0.55678 0.61701 0.84946 1.00000
  Ac4 Ac 0.11801 0.74172 0.50516 1.00000
  Ac5 Ac 0.62372 0.74172 0.50516 1.00000
  Ac6 Ac 0.53528 0.07057 0.82534 1.00000
  Ac7 Ac 0.46472 0.92943 0.17466 1.00000
  Ac8 Ac 0.88199 0.25828 0.49484 1.00000
  Ac9 Ac 0.37628 0.25828 0.49484 1.00000
  Ac10 Ac 0.93977 0.38299 0.15054 1.00000
  Ac11 Ac 0.44322 0.38299 0.15054 1.00000
  Ac12 Ac 0.08290 0.16580 0.80804 1.00000
  Pd1 Pd 0.80774 0.00000 0.00000 1.00000
  Pd2 Pd 0.19226 1.00000 1.00000 1.00000
  Ru1 Ru 0.29157 0.58314 0.61490 1.00000
  Ru2 Ru 0.28000 0.56001 0.03890 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
  Ru4 Ru 0.72000 0.43999 0.96110 1.00000
  Ru5 Ru 0.70843 0.41686 0.38510 1.00000
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