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Dy6Hg2Te3Pb

Alexandria ALEX

Alex-ID: agm004615237 · Space group: C2/m (#12)

Basic Information

Formula
Dy6Hg2Te3Pb
Alex-ID
agm004615237
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.40
ų
Cell a
4.2723
Å
Cell b
8.9159
Å
Cell c
10.0519
Å
α angle
110.03
°
β angle
102.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Hg2Te3Pb
Dy
6.00 · 50.0%
Hg
2.00 · 16.7%
Te
3.00 · 25.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.8726
eV/atom
Corrected total energy
-51.9487
eV
Raw total energy
-51.9487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0869
eV
DOS at Fermi level
5.8239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

DyHg Dy4Te3Pb

Computed at

2022-06-30 06:51:27.483931

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: agm004615237).

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 agm004615237
data_agm004615237
_cell_length_a     4.27233
_cell_length_b     8.91585
_cell_length_c     10.05186
_cell_angle_alpha  110.03149
_cell_angle_beta   102.26974
_cell_angle_gamma  90.00000
_cell_volume       350.40281
_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
  Dy1 Dy 0.32962 0.87508 0.65925 1.00000
  Dy2 Dy 0.66284 0.61481 0.32568 1.00000
  Dy3 Dy 0.67038 0.12492 0.34075 1.00000
  Dy4 Dy 0.00994 0.25425 0.01988 1.00000
  Dy5 Dy 0.99006 0.74575 0.98012 1.00000
  Dy6 Dy 0.33716 0.38519 0.67432 1.00000
  Hg1 Hg 0.81596 0.61204 0.63192 1.00000
  Hg2 Hg 0.18404 0.38796 0.36808 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83833 0.13638 0.67666 1.00000
  Te3 Te 0.16167 0.86362 0.32334 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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