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Ac6Ru2Pt

Alexandria ALEX

Alex-ID: agm005642467 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ru2Pt
Alex-ID
agm005642467
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.53
ų
Cell a
4.3839
Å
Cell b
8.3698
Å
Cell c
9.4253
Å
α angle
98.40
°
β angle
103.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ru2Pt
Ac
6.00 · 66.7%
Ru
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.4057
eV/atom
Corrected total energy
-52.9412
eV
Raw total energy
-52.9412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.9308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

Ac8Ru3Pt Ac3Ru Ac4Pt3

Computed at

2023-07-09 07:59:53.452596

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: agm005642467).

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 agm005642467
data_agm005642467
_cell_length_a     4.38385
_cell_length_b     8.36978
_cell_length_c     9.42528
_cell_angle_alpha  98.40374
_cell_angle_beta   103.44773
_cell_angle_gamma  90.00000
_cell_volume       332.53063
_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 0.33223 0.90220 0.66446 1.00000
  Ac2 Ac 0.00746 0.25194 0.01492 1.00000
  Ac3 Ac 0.66992 0.57329 0.33984 1.00000
  Ac4 Ac 0.99254 0.74806 0.98508 1.00000
  Ac5 Ac 0.66777 0.09780 0.33554 1.00000
  Ac6 Ac 0.33008 0.42671 0.66016 1.00000
  Ru1 Ru 0.83503 0.67120 0.67006 1.00000
  Ru2 Ru 0.16497 0.32880 0.32994 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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