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CaMg5Hg6

Alexandria ALEX

Alex-ID: agm006113812 · Space group: Cmmm (#65)

Basic Information

Formula
CaMg5Hg6
Alex-ID
agm006113812
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
269.23
ų
Cell a
4.9517
Å
Cell b
7.4453
Å
Cell c
7.6868
Å
α angle
90.00
°
β angle
108.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg5Hg6
Ca
1.00 · 8.3%
Mg
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.2539
eV/atom
Corrected total energy
-15.1872
eV
Raw total energy
-15.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
3.9053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

CaMgHg2 MgHg

Computed at

2023-08-31 10:45:52.979208

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: agm006113812).

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 agm006113812
data_agm006113812
_cell_length_a     4.95165
_cell_length_b     7.44531
_cell_length_c     7.68678
_cell_angle_alpha  90.00027
_cell_angle_beta   108.18448
_cell_angle_gamma  89.99982
_cell_volume       269.23222
_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 0.00000 1.00000
  Mg1 Mg 0.66583 0.50000 0.33154 1.00000
  Mg2 Mg 0.33197 0.00000 0.65961 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66803 1.00000 0.34039 1.00000
  Mg5 Mg 0.33417 0.50000 0.66846 1.00000
  Hg1 Hg 0.82992 0.74248 0.65920 1.00000
  Hg2 Hg 0.82992 0.25753 0.65920 1.00000
  Hg3 Hg 0.50000 0.26182 0.00000 1.00000
  Hg4 Hg 0.50000 0.73818 1.00000 1.00000
  Hg5 Hg 0.17008 0.74247 0.34080 1.00000
  Hg6 Hg 0.17008 0.25752 0.34080 1.00000
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