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Ac6InHg5

Alexandria ALEX

Alex-ID: agm006115748 · Space group: Immm (#71)

Basic Information

Formula
Ac6InHg5
Alex-ID
agm006115748
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
400.38
ų
Cell a
5.7317
Å
Cell b
8.1171
Å
Cell c
9.9370
Å
α angle
114.11
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6InHg5
Ac
6.00 · 50.0%
Hg
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.4333
eV/atom
Corrected total energy
-34.4239
eV
Raw total energy
-34.4239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
14.1782
Total magnetisation
1.5824
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ac2InHg AcHg

Computed at

2023-08-29 00:11:12.636223

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: agm006115748).

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 agm006115748
data_agm006115748
_cell_length_a     5.73173
_cell_length_b     8.11706
_cell_length_c     9.93697
_cell_angle_alpha  114.10649
_cell_angle_beta   106.76303
_cell_angle_gamma  89.99865
_cell_volume       400.37830
_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 0.83279 0.58187 0.66572 1.00000
  Ac2 Ac 0.83292 0.08385 0.66572 1.00000
  Ac3 Ac 0.49989 0.74772 1.00000 1.00000
  Ac4 Ac 0.50011 0.25228 0.00000 1.00000
  Ac5 Ac 0.16708 0.91615 0.33428 1.00000
  Ac6 Ac 0.16721 0.41813 0.33428 1.00000
  Hg1 Hg 0.66466 0.16466 0.32932 1.00000
  Hg2 Hg 0.33300 0.33300 0.66600 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66700 0.66700 0.33400 1.00000
  Hg5 Hg 0.33534 0.83534 0.67068 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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