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SrHgTe3Pb

Alexandria ALEX

Alex-ID: agm005036741 · Space group: P2_1/m (#11)

Basic Information

Formula
SrHgTe3Pb
Alex-ID
agm005036741
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
436.22
ų
Cell a
4.5534
Å
Cell b
9.3564
Å
Cell c
10.4012
Å
α angle
100.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHgTe3Pb
Sr
2.00 · 16.7%
Hg
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.6782
eV/atom
Corrected total energy
-38.5066
eV
Raw total energy
-38.5066
eV

Electronic Structure

Indirect band gap
1.0387
eV
Direct band gap
1.0727
eV
DOS at Fermi level
-0.0181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

HgTe SrTe TePb

Computed at

2022-07-07 07:43:12.704071

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: agm005036741).

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 agm005036741
data_agm005036741
_cell_length_a     4.55339
_cell_length_b     9.35643
_cell_length_c     10.40119
_cell_angle_alpha  100.13143
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.21729
_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
  Sr1 Sr 0.25000 0.18307 0.23109 1.00000
  Sr2 Sr 0.75000 0.81693 0.76891 1.00000
  Hg1 Hg 0.25000 0.10481 0.60687 1.00000
  Hg2 Hg 0.75000 0.89519 0.39313 1.00000
  Te1 Te 0.75000 0.91975 0.12617 1.00000
  Te2 Te 0.25000 0.08025 0.87383 1.00000
  Te3 Te 0.25000 0.76210 0.49677 1.00000
  Te4 Te 0.75000 0.23790 0.50323 1.00000
  Te5 Te 0.75000 0.42078 0.16431 1.00000
  Te6 Te 0.25000 0.57922 0.83569 1.00000
  Pb1 Pb 0.25000 0.65933 0.13693 1.00000
  Pb2 Pb 0.75000 0.34067 0.86307 1.00000
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