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In3Ag2Hg

Alexandria ALEX

Alex-ID: agm040574285 · Space group: C2/m (#12)

Basic Information

Formula
In3Ag2Hg
Alex-ID
agm040574285
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.13
ų
Cell a
10.1721
Å
Cell b
10.1721
Å
Cell c
10.0962
Å
α angle
58.91
°
β angle
121.09
°
γ angle
151.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Ag2Hg
In
9.00 · 50.0%
Ag
6.00 · 33.3%
Hg
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
0.0583
eV/atom
Corrected total energy
-42.0683
eV
Raw total energy
-42.0682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2578_spg12

Decomposition

In2Ag5 In Hg

Computed at

2025-04-13 13:08:08

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: agm040574285).

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 agm040574285
data_agm040574285
_cell_length_a     10.17213
_cell_length_b     10.17213
_cell_length_c     10.09620
_cell_angle_alpha  58.91296
_cell_angle_beta   121.08704
_cell_angle_gamma  151.55507
_cell_volume       421.12598
_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
  In1 In 0.01894 0.98106 0.69787 1.00000
  In2 In 0.98106 0.01894 0.30213 1.00000
  In3 In 0.19966 0.80034 0.03462 1.00000
  In4 In 0.80034 0.19966 0.96538 1.00000
  In5 In 0.63859 0.36141 0.12274 1.00000
  In6 In 0.36141 0.63859 0.87726 1.00000
  In7 In 0.50000 0.50000 0.50000 1.00000
  In8 In 0.31011 0.68989 0.48080 1.00000
  In9 In 0.68989 0.31011 0.51920 1.00000
  Ag1 Ag 0.13837 0.86163 0.31485 1.00000
  Ag2 Ag 0.86163 0.13837 0.68515 1.00000
  Ag3 Ag 0.47312 0.52688 0.78447 1.00000
  Ag4 Ag 0.52688 0.47312 0.21553 1.00000
  Ag5 Ag 0.36919 0.63081 0.17968 1.00000
  Ag6 Ag 0.63081 0.36919 0.82032 1.00000
  Hg1 Hg 0.17212 0.82788 0.67396 1.00000
  Hg2 Hg 0.82788 0.17212 0.32604 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
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