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Ac2InHg5

Alexandria ALEX

Alex-ID: agm005994633 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac2InHg5
Alex-ID
agm005994633
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
462.12
ų
Cell a
5.0090
Å
Cell b
9.4877
Å
Cell c
10.0816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2InHg5
Ac
4.00 · 25.0%
In
2.00 · 12.5%
Hg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.3178
eV/atom
Corrected total energy
-30.6676
eV
Raw total energy
-30.6676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.4421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ac2InHg5

Computed at

2023-08-25 21:51:04

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: agm005994633).

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 agm005994633
data_agm005994633
_cell_length_a     5.00903
_cell_length_b     9.48765
_cell_length_c     10.08163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.30614
_cell_volume       462.12444
_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 0.79249 0.58498 0.75000 1.00000
  Ac2 Ac 0.20751 0.41502 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  In1 In 0.44682 0.89365 0.75000 1.00000
  In2 In 0.55318 0.10635 0.25000 1.00000
  Hg1 Hg 0.18846 0.37693 0.89729 1.00000
  Hg2 Hg 0.81154 0.62307 0.10271 1.00000
  Hg3 Hg 0.18846 0.37693 0.60271 1.00000
  Hg4 Hg 0.81154 0.62307 0.39729 1.00000
  Hg5 Hg 0.35380 0.70760 0.97080 1.00000
  Hg6 Hg 0.64620 0.29240 0.02920 1.00000
  Hg7 Hg 0.35380 0.70760 0.52920 1.00000
  Hg8 Hg 0.64620 0.29240 0.47080 1.00000
  Hg9 Hg 0.59845 0.19690 0.75000 1.00000
  Hg10 Hg 0.40155 0.80310 0.25000 1.00000
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