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Ca3Mg2(Hg2Au)2

Alexandria ALEX

Alex-ID: agm004488596 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca3Mg2(Hg2Au)2
Alex-ID
agm004488596
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
283.77
ų
Cell a
4.8790
Å
Cell b
4.8790
Å
Cell c
13.7649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg2(Hg2Au)2
Ca
3.00 · 27.3%
Mg
2.00 · 18.2%
Hg
4.00 · 36.4%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-21.6626
eV
Raw total energy
-21.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_38_spg164

Decomposition

Ca3Hg4 MgAu

Computed at

2022-06-18 02:11:20.459112

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: agm004488596).

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 agm004488596
data_agm004488596
_cell_length_a     4.87896
_cell_length_b     4.87896
_cell_length_c     13.76494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.76512
_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
  Ca1 Ca 0.00000 0.00000 0.74155 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.25845 1.00000
  Mg1 Mg 0.66667 0.33333 0.42649 1.00000
  Mg2 Mg 0.33333 0.66667 0.57351 1.00000
  Hg1 Hg 0.66667 0.33333 0.12929 1.00000
  Hg2 Hg 0.33333 0.66667 0.87071 1.00000
  Hg3 Hg 0.66667 0.33333 0.63139 1.00000
  Hg4 Hg 0.33333 0.66667 0.36861 1.00000
  Au1 Au 0.66667 0.33333 0.86297 1.00000
  Au2 Au 0.33333 0.66667 0.13703 1.00000
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