HgTe
Alexandria ALEXAlex-ID: agm070919477 · Space group: P4_332 (#212)
Basic Information
Formula
HgTe
Alex-ID
agm070919477
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,821.35
ų
Cell a
12.2123
Å
Cell b
12.2123
Å
Cell c
12.2123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HgTe
Hg
24.00 · 50.0%
Te
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2249
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-79.9204
eV
Raw total energy
-79.9204
eV
Electronic Structure
Indirect band gap
0.5895
eV
Direct band gap
0.6250
eV
DOS at Fermi level
-0.9130
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11399_spg212
Decomposition
HgTe
Computed at
2024-08-18 23:36:32.883986
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: agm070919477).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070919477
data_agm070919477
_cell_length_a 12.21231
_cell_length_b 12.21231
_cell_length_c 12.21231
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1821.34987
_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
Hg1 Hg 0.29039 0.24634 0.45809 1.00000
Hg2 Hg 0.20961 0.75366 0.95809 1.00000
Hg3 Hg 0.70961 0.74634 0.04191 1.00000
Hg4 Hg 0.79039 0.25366 0.54191 1.00000
Hg5 Hg 0.45809 0.29039 0.24634 1.00000
Hg6 Hg 0.95809 0.20961 0.75366 1.00000
Hg7 Hg 0.04191 0.70961 0.74634 1.00000
Hg8 Hg 0.54191 0.79039 0.25366 1.00000
Hg9 Hg 0.24634 0.45809 0.29039 1.00000
Hg10 Hg 0.75366 0.95809 0.20961 1.00000
Hg11 Hg 0.74634 0.04191 0.70961 1.00000
Hg12 Hg 0.25366 0.54191 0.79039 1.00000
Hg13 Hg 0.49634 0.04039 0.29191 1.00000
Hg14 Hg 0.00366 0.95961 0.79191 1.00000
Hg15 Hg 0.99634 0.45961 0.70809 1.00000
Hg16 Hg 0.50366 0.54039 0.20809 1.00000
Hg17 Hg 0.54039 0.20809 0.50366 1.00000
Hg18 Hg 0.45961 0.70809 0.99634 1.00000
Hg19 Hg 0.95961 0.79191 0.00366 1.00000
Hg20 Hg 0.04039 0.29191 0.49634 1.00000
Hg21 Hg 0.70809 0.99634 0.45961 1.00000
Hg22 Hg 0.20809 0.50366 0.54039 1.00000
Hg23 Hg 0.29191 0.49634 0.04039 1.00000
Hg24 Hg 0.79191 0.00366 0.95961 1.00000
Te1 Te 0.92692 0.17760 0.17817 1.00000
Te2 Te 0.57308 0.82240 0.67817 1.00000
Te3 Te 0.07308 0.67760 0.32183 1.00000
Te4 Te 0.42692 0.32240 0.82183 1.00000
Te5 Te 0.17817 0.92692 0.17760 1.00000
Te6 Te 0.67817 0.57308 0.82240 1.00000
Te7 Te 0.32183 0.07308 0.67760 1.00000
Te8 Te 0.82183 0.42692 0.32240 1.00000
Te9 Te 0.17760 0.17817 0.92692 1.00000
Te10 Te 0.82240 0.67817 0.57308 1.00000
Te11 Te 0.67760 0.32183 0.07308 1.00000
Te12 Te 0.32240 0.82183 0.42692 1.00000
Te13 Te 0.42760 0.67692 0.57183 1.00000
Te14 Te 0.07240 0.32308 0.07183 1.00000
Te15 Te 0.92760 0.82308 0.42817 1.00000
Te16 Te 0.57240 0.17692 0.92817 1.00000
Te17 Te 0.17692 0.92817 0.57240 1.00000
Te18 Te 0.82308 0.42817 0.92760 1.00000
Te19 Te 0.32308 0.07183 0.07240 1.00000
Te20 Te 0.67692 0.57183 0.42760 1.00000
Te21 Te 0.42817 0.92760 0.82308 1.00000
Te22 Te 0.92817 0.57240 0.17692 1.00000
Te23 Te 0.57183 0.42760 0.67692 1.00000
Te24 Te 0.07183 0.07240 0.32308 1.00000
