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Ac6In5Hg

Alexandria ALEX

Alex-ID: agm006115746 · Space group: Cmmm (#65)

Basic Information

Formula
Ac6In5Hg
Alex-ID
agm006115746
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
414.21
ų
Cell a
5.8143
Å
Cell b
8.1606
Å
Cell c
9.2011
Å
α angle
90.00
°
β angle
71.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6In5Hg
Ac
6.00 · 50.0%
Hg
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.4076
eV/atom
Corrected total energy
-43.7505
eV
Raw total energy
-43.7505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ac2InHg AcIn

Computed at

2023-08-28 02:20:54.351472

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: agm006115746).

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 agm006115746
data_agm006115746
_cell_length_a     5.81430
_cell_length_b     8.16060
_cell_length_c     9.20112
_cell_angle_alpha  89.99999
_cell_angle_beta   71.58204
_cell_angle_gamma  89.99999
_cell_volume       414.21375
_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 0.83401 0.75144 0.33197 1.00000
  Ac2 Ac 0.83402 0.24856 0.33197 1.00000
  Ac3 Ac 0.50000 0.24817 1.00000 1.00000
  Ac4 Ac 0.50000 0.75183 0.00000 1.00000
  Ac5 Ac 0.16598 0.75144 0.66803 1.00000
  Ac6 Ac 0.16599 0.24856 0.66803 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66725 0.50000 0.66550 1.00000
  In2 In 0.33440 1.00000 0.33120 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66560 0.00000 0.66880 1.00000
  In5 In 0.33275 0.50000 0.33450 1.00000
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