Navigation

HEAS Data Platform · Materials Science Database

MgCd2GaHg4

Alexandria ALEX

Alex-ID: agm004871561 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
MgCd2GaHg4
Alex-ID
agm004871561
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
205.32
ų
Cell a
5.9153
Å
Cell b
5.9153
Å
Cell c
7.2052
Å
α angle
114.22
°
β angle
114.22
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2GaHg4
Mg
1.00 · 12.5%
Cd
2.00 · 25.0%
Ga
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.0665
eV/atom
Corrected total energy
-7.3827
eV
Raw total energy
-7.3827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Mg2Ga5 Hg Cd MgHg

Computed at

2022-07-18 02:41:42.534194

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: agm004871561).

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 agm004871561
data_agm004871561
_cell_length_a     5.91528
_cell_length_b     5.91528
_cell_length_c     7.20522
_cell_angle_alpha  114.21918
_cell_angle_beta   114.21918
_cell_angle_gamma  90.03598
_cell_volume       205.31688
_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 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.99389 0.49389 0.98777 1.00000
  Hg2 Hg 0.50611 0.00611 0.01223 1.00000
  Hg3 Hg 0.74405 0.74405 0.48809 1.00000
  Hg4 Hg 0.25595 0.25595 0.51191 1.00000
Get direct link