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Dy3(TlHg)2

Alexandria ALEX

Alex-ID: agm005558985 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(TlHg)2
Alex-ID
agm005558985
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.58
ų
Cell a
5.0871
Å
Cell b
5.2555
Å
Cell c
9.2172
Å
α angle
96.30
°
β angle
106.12
°
γ angle
118.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(TlHg)2
Dy
3.00 · 42.9%
Tl
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.2912
eV/atom
Corrected total energy
-21.3043
eV
Raw total energy
-21.3043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

DyTl3 DyTl DyHg

Computed at

2023-06-06 15:42:50.448319

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: agm005558985).

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 agm005558985
data_agm005558985
_cell_length_a     5.08712
_cell_length_b     5.25553
_cell_length_c     9.21720
_cell_angle_alpha  96.29976
_cell_angle_beta   106.11658
_cell_angle_gamma  118.80539
_cell_volume       198.58086
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.42747 0.15096 0.70240 1.00000
  Dy3 Dy 0.57253 0.84904 0.29760 1.00000
  Tl1 Tl 0.78158 0.41892 0.14508 1.00000
  Tl2 Tl 0.21842 0.58108 0.85492 1.00000
  Hg1 Hg 0.29361 0.22739 0.36249 1.00000
  Hg2 Hg 0.70639 0.77261 0.63751 1.00000
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