Navigation

HEAS Data Platform · Materials Science Database

Ac6Cd8Ru

Alexandria ALEX

Alex-ID: agm072337745 · Space group: P1 (#1)

Basic Information

Formula
Ac6Cd8Ru
Alex-ID
agm072337745
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
464.54
ų
Cell a
6.9583
Å
Cell b
8.1773
Å
Cell c
10.0726
Å
α angle
113.34
°
β angle
113.21
°
γ angle
94.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Cd8Ru
Ac
6.00 · 40.0%
Cd
8.00 · 53.3%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-44.6710
eV
Raw total energy
-44.6710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
10.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_1076_spg1

Decomposition

AcCd2 Ac2Ru

Computed at

2024-10-07 08:00:44.156223

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: agm072337745).

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 agm072337745
data_agm072337745
_cell_length_a     6.95832
_cell_length_b     8.17732
_cell_length_c     10.07265
_cell_angle_alpha  113.33631
_cell_angle_beta   113.21484
_cell_angle_gamma  94.51139
_cell_volume       464.54365
_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 0.22867 0.30895 0.11891 1.00000
  Ac2 Ac 0.39598 0.88312 0.22170 1.00000
  Ac3 Ac 0.20788 0.70136 0.46611 1.00000
  Ac4 Ac 0.73417 0.73071 0.87179 1.00000
  Ac5 Ac 0.65295 0.21166 0.79046 1.00000
  Ac6 Ac 0.82894 0.37025 0.50438 1.00000
  Cd1 Cd 0.21206 0.86559 0.83600 1.00000
  Cd2 Cd 0.68661 0.14440 0.10739 1.00000
  Cd3 Cd 0.32326 0.31016 0.49954 1.00000
  Cd4 Cd 0.25702 0.50384 0.87139 1.00000
  Cd5 Cd 0.08462 0.10315 0.66784 1.00000
  Cd6 Cd 0.72642 0.77769 0.52208 1.00000
  Cd7 Cd 0.69258 0.54638 0.16134 1.00000
  Cd8 Cd 0.95068 0.95628 0.29496 1.00000
  Ru1 Ru 0.01814 0.58646 0.06612 1.00000
Get direct link