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CaMg2AlHg5

Alexandria ALEX

Alex-ID: agm005178643 · Space group: Immm (#71)

Basic Information

Formula
CaMg2AlHg5
Alex-ID
agm005178643
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.10
ų
Cell a
5.0090
Å
Cell b
6.4066
Å
Cell c
8.4606
Å
α angle
112.25
°
β angle
107.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2AlHg5
Ca
1.00 · 11.1%
Mg
2.00 · 22.2%
Al
1.00 · 11.1%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-0.0558
eV/atom
Corrected total energy
-11.2440
eV
Raw total energy
-11.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

CaHg3 MgHg Al

Computed at

2023-01-16 04:14:09.232114

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: agm005178643).

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 agm005178643
data_agm005178643
_cell_length_a     5.00904
_cell_length_b     6.40665
_cell_length_c     8.46060
_cell_angle_alpha  112.24802
_cell_angle_beta   107.21879
_cell_angle_gamma  90.00000
_cell_volume       238.09763
_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 0.50000 0.00000 1.00000
  Mg1 Mg 0.18964 0.18964 0.37928 1.00000
  Mg2 Mg 0.81036 0.81036 0.62072 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.64826 0.88300 0.29652 1.00000
  Hg2 Hg 0.35174 0.11700 0.70348 1.00000
  Hg3 Hg 0.35174 0.58648 0.70348 1.00000
  Hg4 Hg 0.64826 0.41352 0.29652 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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