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Dy3TlHg2

Alexandria ALEX

Alex-ID: agm014429949 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3TlHg2
Alex-ID
agm014429949
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.81
ų
Cell a
8.4514
Å
Cell b
8.4514
Å
Cell c
3.6866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TlHg2
Dy
3.00 · 50.0%
Tl
1.00 · 16.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.4114
eV/atom
Corrected total energy
-19.3679
eV
Raw total energy
-19.3679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
6.2677
Total magnetisation
0.4840
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

DyTl DyHg

Computed at

2024-11-09 17:26:50.924615

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: agm014429949).

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 agm014429949
data_agm014429949
_cell_length_a     8.45145
_cell_length_b     8.45145
_cell_length_c     3.68656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17949
_cell_volume       157.81044
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.82982 0.17018 0.50000 1.00000
  Dy3 Dy 0.17018 0.82982 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.33300 0.66700 0.00000 1.00000
  Hg2 Hg 0.66700 0.33300 0.00000 1.00000
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