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Mg(HgAs)2

Alexandria ALEX

Alex-ID: agm005411938 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Mg(HgAs)2
Alex-ID
agm005411938
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.08
ų
Cell a
6.1384
Å
Cell b
6.1384
Å
Cell c
6.1384
Å
α angle
125.42
°
β angle
125.42
°
γ angle
80.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(HgAs)2
Mg
1.00 · 20.0%
Hg
2.00 · 40.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3655
eV/atom
Formation energy
0.1456
eV/atom
Corrected total energy
-10.8877
eV
Raw total energy
-10.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
1.7480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

Mg3As2 Hg MgAs4

Computed at

2023-03-17 17:29:21.372520

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: agm005411938).

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 agm005411938
data_agm005411938
_cell_length_a     6.13836
_cell_length_b     6.13836
_cell_length_c     6.13836
_cell_angle_alpha  125.41511
_cell_angle_beta   125.41511
_cell_angle_gamma  80.85159
_cell_volume       148.07528
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  As1 As 0.72744 0.72744 0.00000 1.00000
  As2 As 0.27256 0.27256 0.00000 1.00000
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