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Mg3Cd6Hg

Alexandria ALEX

Alex-ID: agm006010180 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg3Cd6Hg
Alex-ID
agm006010180
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
453.15
ų
Cell a
3.1632
Å
Cell b
6.2443
Å
Cell c
25.7376
Å
α angle
84.70
°
β angle
78.36
°
γ angle
65.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cd6Hg
Mg
6.00 · 30.0%
Cd
12.00 · 60.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-21.9984
eV
Raw total energy
-21.9984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.4709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1331_spg2

Decomposition

Mg4CdHg3 MgCd3 Cd

Computed at

2023-09-18 05:06:14

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: agm006010180).

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 agm006010180
data_agm006010180
_cell_length_a     3.16322
_cell_length_b     6.24428
_cell_length_c     25.73758
_cell_angle_alpha  84.69764
_cell_angle_beta   78.35893
_cell_angle_gamma  65.52388
_cell_volume       453.14534
_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
  Mg1 Mg 0.54740 0.92597 0.80257 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.45260 0.07403 0.19743 1.00000
  Mg4 Mg 0.98549 0.39855 0.30293 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.01451 0.60145 0.69707 1.00000
  Cd1 Cd 0.03904 0.75004 0.90125 1.00000
  Cd2 Cd 0.52018 0.76909 0.59661 1.00000
  Cd3 Cd 0.46398 0.56319 0.20334 1.00000
  Cd4 Cd 0.53602 0.43681 0.79666 1.00000
  Cd5 Cd 0.47982 0.23091 0.40339 1.00000
  Cd6 Cd 0.96096 0.24996 0.09875 1.00000
  Cd7 Cd 0.44554 0.74439 0.39416 1.00000
  Cd8 Cd 0.83734 0.75117 0.10129 1.00000
  Cd9 Cd 0.06021 0.08329 0.70420 1.00000
  Cd10 Cd 0.93979 0.91671 0.29580 1.00000
  Cd11 Cd 0.16267 0.24883 0.89871 1.00000
  Cd12 Cd 0.55446 0.25561 0.60584 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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