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Ac2In6Hg

Alexandria ALEX

Alex-ID: agm005693650 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac2In6Hg
Alex-ID
agm005693650
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
257.98
ų
Cell a
6.4751
Å
Cell b
6.7847
Å
Cell c
6.7817
Å
α angle
120.01
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2In6Hg
Ac
2.00 · 22.2%
In
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.3270
eV/atom
Corrected total energy
-28.1390
eV
Raw total energy
-28.1390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
7.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

AcIn3 AcInHg2 In

Computed at

2023-07-12 19:58:12.786725

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: agm005693650).

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 agm005693650
data_agm005693650
_cell_length_a     6.47507
_cell_length_b     6.78469
_cell_length_c     6.78169
_cell_angle_alpha  120.01464
_cell_angle_beta   89.98092
_cell_angle_gamma  89.99999
_cell_volume       257.97574
_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 0.14958 0.66669 0.33339 1.00000
  Ac2 Ac 0.85042 0.33331 0.66661 1.00000
  In1 In 0.67115 0.82158 0.17843 1.00000
  In2 In 0.67121 0.82156 0.64312 1.00000
  In3 In 0.67115 0.35685 0.17843 1.00000
  In4 In 0.32885 0.17842 0.82157 1.00000
  In5 In 0.32879 0.17844 0.35688 1.00000
  In6 In 0.32885 0.64315 0.82157 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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