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Ac8In4Hg

Alexandria ALEX

Alex-ID: agm097799765 · Space group: Pm (#6)

Basic Information

Formula
Ac8In4Hg
Alex-ID
agm097799765
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
497.41
ų
Cell a
4.9175
Å
Cell b
10.4029
Å
Cell c
11.0784
Å
α angle
61.36
°
β angle
90.03
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8In4Hg
Ac
8.00 · 61.5%
In
4.00 · 30.8%
Hg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-47.4125
eV
Raw total energy
-47.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
13.2711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

Ac5In3 Ac2InHg Ac

Computed at

2025-06-16 02:53:24

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: agm097799765).

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 agm097799765
data_agm097799765
_cell_length_a     4.91750
_cell_length_b     10.40294
_cell_length_c     11.07838
_cell_angle_alpha  61.36376
_cell_angle_beta   90.02748
_cell_angle_gamma  90.03452
_cell_volume       497.40793
_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 0.19253 0.11302 0.21528 1.00000
  Ac2 Ac 0.19238 0.69434 0.16140 1.00000
  Ac3 Ac 0.19246 0.71390 0.65997 1.00000
  Ac4 Ac 0.19339 0.14162 0.59268 1.00000
  Ac5 Ac 0.69196 0.74078 0.39213 1.00000
  Ac6 Ac 0.69272 0.38544 0.28688 1.00000
  Ac7 Ac 0.69204 0.36109 0.82371 1.00000
  Ac8 Ac 0.69256 0.81427 0.86868 1.00000
  In1 In 0.19184 0.07088 0.91127 1.00000
  In2 In 0.19175 0.48956 0.00253 1.00000
  In3 In 0.19131 0.48329 0.52256 1.00000
  In4 In 0.69297 0.00053 0.48837 1.00000
  Hg1 Hg 0.69209 0.99128 0.07455 1.00000
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