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AcMg(CdHg4)2

Alexandria ALEX

Alex-ID: agm004885645 · Space group: C2/m (#12)

Basic Information

Formula
AcMg(CdHg4)2
Alex-ID
agm004885645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.26
ų
Cell a
5.3749
Å
Cell b
5.3749
Å
Cell c
12.2810
Å
α angle
91.18
°
β angle
91.18
°
γ angle
66.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg(CdHg4)2
Ac
1.00 · 8.3%
Mg
1.00 · 8.3%
Cd
2.00 · 16.7%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.0736
eV/atom
Corrected total energy
-11.3203
eV
Raw total energy
-11.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

AcCdHg3 AcCd11 MgHg Hg

Computed at

2023-01-01 22:22:46.930118

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: agm004885645).

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 agm004885645
data_agm004885645
_cell_length_a     5.37485
_cell_length_b     5.37485
_cell_length_c     12.28104
_cell_angle_alpha  91.17660
_cell_angle_beta   91.17660
_cell_angle_gamma  66.09692
_cell_volume       324.26064
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.68735 0.68735 0.34424 1.00000
  Cd2 Cd 0.31265 0.31265 0.65576 1.00000
  Hg1 Hg 0.79537 0.28179 0.79440 1.00000
  Hg2 Hg 0.67492 0.67492 0.02337 1.00000
  Hg3 Hg 0.66299 0.66299 0.59811 1.00000
  Hg4 Hg 0.33701 0.33701 0.40189 1.00000
  Hg5 Hg 0.32508 0.32508 0.97663 1.00000
  Hg6 Hg 0.28179 0.79537 0.79440 1.00000
  Hg7 Hg 0.71821 0.20463 0.20560 1.00000
  Hg8 Hg 0.20463 0.71821 0.20560 1.00000
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