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MgZn2HgTe4

Alexandria ALEX

Alex-ID: agm033169637 · Space group: I-42m (#121)

Basic Information

Formula
MgZn2HgTe4
Alex-ID
agm033169637
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
259.25
ų
Cell a
7.8575
Å
Cell b
7.8575
Å
Cell c
7.8575
Å
α angle
132.43
°
β angle
132.43
°
γ angle
69.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2HgTe4
Mg
1.00 · 12.5%
Zn
2.00 · 25.0%
Hg
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.4707
eV/atom
Corrected total energy
-20.8446
eV
Raw total energy
-20.8446
eV

Electronic Structure

Indirect band gap
0.8397
eV
Direct band gap
0.8397
eV
DOS at Fermi level
-0.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

ZnTe MgTe HgTe

Computed at

2025-03-29 13:26:43

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: agm033169637).

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 agm033169637
data_agm033169637
_cell_length_a     7.85753
_cell_length_b     7.85753
_cell_length_c     7.85753
_cell_angle_alpha  132.43108
_cell_angle_beta   132.43108
_cell_angle_gamma  69.54903
_cell_volume       259.25331
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.11148 0.11148 0.49128 1.00000
  Te2 Te 0.37979 0.88852 0.00000 1.00000
  Te3 Te 0.88852 0.37979 0.00000 1.00000
  Te4 Te 0.62021 0.62021 0.50872 1.00000
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