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Ac6HRu3

Alexandria ALEX

Alex-ID: agm006459181 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac6HRu3
Alex-ID
agm006459181
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
620.75
ų
Cell a
9.4156
Å
Cell b
9.4156
Å
Cell c
7.1789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6HRu3
Ac
12.00 · 60.0%
H
2.00 · 10.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-114.8215
eV
Raw total energy
-114.8215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

AcH2 Ru Ac2Ru

Computed at

2024-03-02 03:30:38.138166

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: agm006459181).

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 agm006459181
data_agm006459181
_cell_length_a     9.41561
_cell_length_b     9.41561
_cell_length_c     7.17892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.74801
_cell_volume       620.74994
_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 0.36796 0.30068 0.81338 1.00000
  Ac2 Ac 0.30068 0.36796 0.31338 1.00000
  Ac3 Ac 0.11234 0.55762 0.79496 1.00000
  Ac4 Ac 0.55762 0.11234 0.29496 1.00000
  Ac5 Ac 0.04450 0.95550 0.82175 1.00000
  Ac6 Ac 0.21943 0.78057 0.33670 1.00000
  Ac7 Ac 0.78057 0.21943 0.83670 1.00000
  Ac8 Ac 0.95550 0.04450 0.32175 1.00000
  Ac9 Ac 0.44238 0.88766 0.79496 1.00000
  Ac10 Ac 0.88766 0.44238 0.29496 1.00000
  Ac11 Ac 0.69932 0.63204 0.81338 1.00000
  Ac12 Ac 0.63204 0.69932 0.31338 1.00000
  H1 H 0.20189 0.79811 0.96937 1.00000
  H2 H 0.79811 0.20189 0.46937 1.00000
  Ru1 Ru 0.28620 0.06641 0.54029 1.00000
  Ru2 Ru 0.06641 0.28620 0.04029 1.00000
  Ru3 Ru 0.39335 0.60665 0.58959 1.00000
  Ru4 Ru 0.60665 0.39335 0.08959 1.00000
  Ru5 Ru 0.71380 0.93359 0.04029 1.00000
  Ru6 Ru 0.93359 0.71380 0.54029 1.00000
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