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Cs2Mg(HgTe2)2

Alexandria ALEX

Alex-ID: agm004560367 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Mg(HgTe2)2
Alex-ID
agm004560367
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.91
ų
Cell a
4.5125
Å
Cell b
8.8258
Å
Cell c
9.2705
Å
α angle
106.23
°
β angle
104.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mg(HgTe2)2
Cs
2.00 · 22.2%
Mg
1.00 · 11.1%
Hg
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.6303
eV/atom
Corrected total energy
-22.2688
eV
Raw total energy
-22.2688
eV

Electronic Structure

Indirect band gap
0.9273
eV
Direct band gap
0.9605
eV
DOS at Fermi level
-0.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_161_spg12

Decomposition

Cs2HgTe2 MgTe HgTe

Computed at

2022-06-19 16:21:47.373577

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: agm004560367).

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 agm004560367
data_agm004560367
_cell_length_a     4.51251
_cell_length_b     8.82582
_cell_length_c     9.27054
_cell_angle_alpha  106.23493
_cell_angle_beta   104.08606
_cell_angle_gamma  90.00000
_cell_volume       342.91263
_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
  Cs1 Cs 0.12570 0.55930 0.25139 1.00000
  Cs2 Cs 0.87430 0.44070 0.74861 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.66452 0.97232 0.32903 1.00000
  Hg2 Hg 0.33548 0.02768 0.67097 1.00000
  Te1 Te 0.20624 0.18615 0.41248 1.00000
  Te2 Te 0.79376 0.81385 0.58752 1.00000
  Te3 Te 0.50901 0.78129 0.01801 1.00000
  Te4 Te 0.49099 0.21871 0.98199 1.00000
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