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AcIn5Hg4

Alexandria ALEX

Alex-ID: agm006123766 · Space group: C2/m (#12)

Basic Information

Formula
AcIn5Hg4
Alex-ID
agm006123766
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.82
ų
Cell a
4.9586
Å
Cell b
7.4300
Å
Cell c
9.2386
Å
α angle
116.47
°
β angle
74.12
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn5Hg4
Ac
1.00 · 10.0%
In
5.00 · 50.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-0.0939
eV/atom
Corrected total energy
-20.3390
eV
Raw total energy
-20.3390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_478_spg12

Decomposition

AcInHg2 Hg In

Computed at

2023-10-11 07:31:34

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: agm006123766).

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 agm006123766
data_agm006123766
_cell_length_a     4.95862
_cell_length_b     7.42999
_cell_length_c     9.23862
_cell_angle_alpha  116.47248
_cell_angle_beta   74.12475
_cell_angle_gamma  89.67173
_cell_volume       289.82487
_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 0.50000 0.00000 0.00000 1.00000
  In1 In 0.32526 0.89326 0.35084 1.00000
  In2 In 0.31245 0.46474 0.37532 1.00000
  In3 In 0.68755 0.53526 0.62468 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.67474 0.10674 0.64916 1.00000
  Hg1 Hg 0.84368 0.10539 0.30863 1.00000
  Hg2 Hg 0.05041 0.64959 0.90166 1.00000
  Hg3 Hg 0.15632 0.89461 0.69137 1.00000
  Hg4 Hg 0.94959 0.35041 0.09834 1.00000
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