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MgInAg2Hg

Alexandria ALEX

Alex-ID: agm005010528 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MgInAg2Hg
Alex-ID
agm005010528
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
223.92
ų
Cell a
4.7449
Å
Cell b
7.8050
Å
Cell c
6.1125
Å
α angle
98.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInAg2Hg
Mg
2.00 · 20.0%
In
2.00 · 20.0%
Ag
4.00 · 40.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.0088
eV/atom
Corrected total energy
-20.9435
eV
Raw total energy
-20.9435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1696_spg11

Decomposition

Mg3InAg4 MgAg3 Hg In

Computed at

2022-07-04 13:40:53.529384

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: agm005010528).

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 agm005010528
data_agm005010528
_cell_length_a     4.74485
_cell_length_b     7.80502
_cell_length_c     6.11250
_cell_angle_alpha  98.42670
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.92420
_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
  Mg1 Mg 0.25000 0.77183 0.94581 1.00000
  Mg2 Mg 0.75000 0.22817 0.05419 1.00000
  In1 In 0.25000 0.78792 0.45776 1.00000
  In2 In 0.75000 0.21208 0.54224 1.00000
  Ag1 Ag 0.75000 0.54676 0.37769 1.00000
  Ag2 Ag 0.25000 0.45324 0.62231 1.00000
  Ag3 Ag 0.75000 0.55714 0.88252 1.00000
  Ag4 Ag 0.25000 0.44286 0.11748 1.00000
  Hg1 Hg 0.25000 0.10329 0.80319 1.00000
  Hg2 Hg 0.75000 0.89671 0.19681 1.00000
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