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Pm6HgTe3Pb2

Alexandria ALEX

Alex-ID: agm004615236 · Space group: C2/m (#12)

Basic Information

Formula
Pm6HgTe3Pb2
Alex-ID
agm004615236
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.16
ų
Cell a
4.4782
Å
Cell b
9.0586
Å
Cell c
10.2026
Å
α angle
107.03
°
β angle
102.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6HgTe3Pb2
Pm
6.00 · 50.0%
Hg
1.00 · 8.3%
Te
3.00 · 25.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.9701
eV/atom
Corrected total energy
-57.3479
eV
Raw total energy
-57.3479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.9287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_205_spg12

Decomposition

Pm5HgPb3 Pm3Hg4 Pm3Te2Pb PmHg

Computed at

2022-06-30 07:00:42.216879

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: agm004615236).

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 agm004615236
data_agm004615236
_cell_length_a     4.47820
_cell_length_b     9.05861
_cell_length_c     10.20260
_cell_angle_alpha  107.03392
_cell_angle_beta   102.67753
_cell_angle_gamma  90.00000
_cell_volume       385.15895
_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
  Pm1 Pm 0.33398 0.92117 0.66796 1.00000
  Pm2 Pm 0.66849 0.57499 0.33698 1.00000
  Pm3 Pm 0.66602 0.07883 0.33204 1.00000
  Pm4 Pm 0.99696 0.25049 0.99393 1.00000
  Pm5 Pm 0.00304 0.74951 0.00607 1.00000
  Pm6 Pm 0.33151 0.42501 0.66302 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83114 0.17122 0.66229 1.00000
  Te3 Te 0.16886 0.82878 0.33771 1.00000
  Pb1 Pb 0.83736 0.67703 0.67473 1.00000
  Pb2 Pb 0.16264 0.32297 0.32527 1.00000
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