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MgGa2Hg

Alexandria ALEX

Alex-ID: agm005677656 · Space group: P2_1/m (#11)

Basic Information

Formula
MgGa2Hg
Alex-ID
agm005677656
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
164.58
ų
Cell a
4.4906
Å
Cell b
6.1997
Å
Cell c
6.0901
Å
α angle
76.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa2Hg
Mg
2.00 · 25.0%
Ga
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-16.4320
eV
Raw total energy
-16.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1809
eV
DOS at Fermi level
2.2673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_293_spg11

Decomposition

Mg2Ga5 Hg MgHg

Computed at

2023-07-12 06:22:46.976077

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: agm005677656).

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 agm005677656
data_agm005677656
_cell_length_a     4.49057
_cell_length_b     6.19965
_cell_length_c     6.09008
_cell_angle_alpha  76.09532
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.57947
_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 0.32335 0.17642 1.00000
  Mg2 Mg 0.75000 0.67665 0.82358 1.00000
  Ga1 Ga 0.25000 0.97311 0.62721 1.00000
  Ga2 Ga 0.75000 0.02689 0.37279 1.00000
  Ga3 Ga 0.25000 0.85369 0.10580 1.00000
  Ga4 Ga 0.75000 0.14631 0.89420 1.00000
  Hg1 Hg 0.25000 0.44589 0.67777 1.00000
  Hg2 Hg 0.75000 0.55411 0.32223 1.00000
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