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Ac12Ru5Pt

Alexandria ALEX

Alex-ID: agm063245035 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Ru5Pt
Alex-ID
agm063245035
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
663.14
ų
Cell a
7.5456
Å
Cell b
7.5456
Å
Cell c
13.6743
Å
α angle
84.85
°
β angle
95.15
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Ru5Pt
Ac
12.00 · 66.7%
Ru
5.00 · 27.8%
Pt
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.2883
eV/atom
Corrected total energy
-106.9572
eV
Raw total energy
-106.9572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
11.1863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_29_spg1

Decomposition

Ac8Ru3Pt Ac2Ru

Computed at

2025-01-01 04:42:45

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: agm063245035).

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 agm063245035
data_agm063245035
_cell_length_a     7.54557
_cell_length_b     7.54557
_cell_length_c     13.67426
_cell_angle_alpha  84.84771
_cell_angle_beta   95.15229
_cell_angle_gamma  59.97984
_cell_volume       663.14034
_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 0.87111 0.12889 0.61586 1.00000
  Ac2 Ac 0.12889 0.87111 0.38414 1.00000
  Ac3 Ac 0.69362 0.30638 0.11697 1.00000
  Ac4 Ac 0.30638 0.69362 0.88303 1.00000
  Ac5 Ac 0.03791 0.61773 0.11710 1.00000
  Ac6 Ac 0.61773 0.03791 0.88290 1.00000
  Ac7 Ac 0.38227 0.96209 0.11710 1.00000
  Ac8 Ac 0.96209 0.38227 0.88290 1.00000
  Ac9 Ac 0.79587 0.53749 0.38539 1.00000
  Ac10 Ac 0.46251 0.20413 0.38539 1.00000
  Ac11 Ac 0.53749 0.79587 0.61461 1.00000
  Ac12 Ac 0.20413 0.46251 0.61461 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.83374 0.83374 0.50000 1.00000
  Ru3 Ru 0.16626 0.16626 0.50000 1.00000
  Ru4 Ru 0.33323 0.33323 0.00000 1.00000
  Ru5 Ru 0.66677 0.66677 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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