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MgGaHg

Alexandria ALEX

Alex-ID: agm005603286 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
MgGaHg
Alex-ID
agm005603286
Elements
3
Sites
6
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
125.14
ų
Cell a
3.0840
Å
Cell b
5.4828
Å
Cell c
7.4010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaHg
Mg
2.00 · 33.3%
Ga
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.0908
eV/atom
Corrected total energy
-10.5144
eV
Raw total energy
-10.5144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
1.5099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_701_spg51

Decomposition

Mg2Ga5 Hg MgHg

Computed at

2023-06-17 19:29:11.995445

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: agm005603286).

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 agm005603286
data_agm005603286
_cell_length_a     3.08403
_cell_length_b     5.48277
_cell_length_c     7.40100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.14378
_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 0.50000 0.75000 0.79325 1.00000
  Mg2 Mg 0.50000 0.25000 0.20675 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.25000 0.85936 1.00000
  Hg2 Hg 0.00000 0.75000 0.14064 1.00000
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