Navigation

HEAS Data Platform · Materials Science Database

AcH7(RuAu)2

Alexandria ALEX

Alex-ID: agm006496552 · Space group: Imm2 (#44)

Basic Information

Formula
AcH7(RuAu)2
Alex-ID
agm006496552
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
129.36
ų
Cell a
7.8767
Å
Cell b
7.8767
Å
Cell c
7.8767
Å
α angle
153.44
°
β angle
143.57
°
γ angle
45.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcH7(RuAu)2
Ac
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
-0.0744
eV/atom
Corrected total energy
-52.7862
eV
Raw total energy
-52.7862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
3.3103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

H6Au AcH5Ru Au Ru

Computed at

2024-03-04 02:47:20.819728

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: agm006496552).

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 agm006496552
data_agm006496552
_cell_length_a     7.87668
_cell_length_b     7.87668
_cell_length_c     7.87668
_cell_angle_alpha  153.44406
_cell_angle_beta   143.56570
_cell_angle_gamma  45.65023
_cell_volume       129.36214
_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 0.05116 0.00000 0.05116 1.00000
  H1 H 0.99901 0.60423 0.39479 1.00000
  H2 H 0.23329 0.27422 0.95907 1.00000
  H3 H 0.46922 0.91379 0.55543 1.00000
  H4 H 0.79056 0.39577 0.39479 1.00000
  H5 H 0.68485 0.72578 0.95907 1.00000
  H6 H 0.64164 0.08621 0.55543 1.00000
  H7 H 0.40729 0.50000 0.90729 1.00000
  Ru1 Ru 0.66235 0.61077 0.05157 1.00000
  Ru2 Ru 0.44080 0.38923 0.05157 1.00000
  Au1 Au 0.28201 0.72225 0.55976 1.00000
  Au2 Au 0.83751 0.27775 0.55976 1.00000
Get direct link