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Mg2ZnHgS4

Alexandria ALEX

Alex-ID: agm004873005 · Space group: I-42m (#121)

Basic Information

Formula
Mg2ZnHgS4
Alex-ID
agm004873005
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
185.22
ų
Cell a
5.7386
Å
Cell b
5.7386
Å
Cell c
6.9351
Å
α angle
114.43
°
β angle
114.43
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnHgS4
Mg
2.00 · 25.0%
Zn
1.00 · 12.5%
Hg
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.2615
eV/atom
Corrected total energy
-31.4299
eV
Raw total energy
-28.7761
eV

Electronic Structure

Indirect band gap
1.6978
eV
Direct band gap
1.6978
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

ZnS MgS HgS

Computed at

2023-01-26 06:39:57.808834

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: agm004873005).

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 agm004873005
data_agm004873005
_cell_length_a     5.73860
_cell_length_b     5.73860
_cell_length_c     6.93507
_cell_angle_alpha  114.43156
_cell_angle_beta   114.43156
_cell_angle_gamma  90.01825
_cell_volume       185.22252
_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 0.75004 0.25004 0.50009 1.00000
  Mg2 Mg 0.25004 0.75004 0.50009 1.00000
  Zn1 Zn 0.49976 0.49976 0.99951 1.00000
  Hg1 Hg 0.00050 0.00050 0.00100 1.00000
  S1 S 0.60606 0.60606 0.74673 1.00000
  S2 S 0.39429 0.85893 0.25322 1.00000
  S3 S 0.85893 0.39429 0.25322 1.00000
  S4 S 0.14067 0.14067 0.74673 1.00000
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