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Ca2MgCdHg6

Alexandria ALEX

Alex-ID: agm004928862 · Space group: P-1 (#2)

Basic Information

Formula
Ca2MgCdHg6
Alex-ID
agm004928862
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
253.14
ų
Cell a
5.9348
Å
Cell b
9.2245
Å
Cell c
8.7757
Å
α angle
49.58
°
β angle
65.72
°
γ angle
100.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgCdHg6
Ca
2.00 · 20.0%
Mg
1.00 · 10.0%
Cd
1.00 · 10.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.2443
eV/atom
Corrected total energy
-11.1308
eV
Raw total energy
-11.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0862
eV
DOS at Fermi level
4.0925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_716_spg2

Decomposition

CaCdHg2 CaHg3 MgHg

Computed at

2022-07-26 23:47:20.234598

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: agm004928862).

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 agm004928862
data_agm004928862
_cell_length_a     5.93483
_cell_length_b     9.22446
_cell_length_c     8.77574
_cell_angle_alpha  49.58283
_cell_angle_beta   65.71895
_cell_angle_gamma  100.66528
_cell_volume       253.13601
_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 0.80558 0.43169 0.29429 1.00000
  Ca2 Ca 0.19443 0.56832 0.70571 1.00000
  Mg1 Mg 1.00000 1.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.21635 0.41885 0.46137 1.00000
  Hg2 Hg 0.14249 0.94336 0.65317 1.00000
  Hg3 Hg 0.50294 0.91866 0.88695 1.00000
  Hg4 Hg 0.49706 0.08134 0.11306 1.00000
  Hg5 Hg 0.85751 0.05664 0.34684 1.00000
  Hg6 Hg 0.78365 0.58115 0.53863 1.00000
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