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Dy6TlHg2

Alexandria ALEX

Alex-ID: agm005735233 · Space group: Fmmm (#69)

Basic Information

Formula
Dy6TlHg2
Alex-ID
agm005735233
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
254.80
ų
Cell a
5.0969
Å
Cell b
7.0087
Å
Cell c
8.0699
Å
α angle
83.41
°
β angle
71.59
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6TlHg2
Dy
6.00 · 66.7%
Tl
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.2557
eV/atom
Corrected total energy
-33.0120
eV
Raw total energy
-33.0120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.5015
Total magnetisation
2.4552
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Dy9Tl4 Dy2Hg Dy5Tl3

Computed at

2023-07-07 00:05:25.687181

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: agm005735233).

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 agm005735233
data_agm005735233
_cell_length_a     5.09689
_cell_length_b     7.00872
_cell_length_c     8.06990
_cell_angle_alpha  83.40634
_cell_angle_beta   71.59113
_cell_angle_gamma  68.67790
_cell_volume       254.80397
_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 0.98651 0.19044 0.83654 1.00000
  Dy2 Dy 0.32306 0.19042 0.16346 1.00000
  Dy3 Dy 0.67694 0.80958 0.83654 1.00000
  Dy4 Dy 0.34228 0.81543 0.50001 1.00000
  Dy5 Dy 0.65772 0.18457 0.49999 1.00000
  Dy6 Dy 0.01349 0.80956 0.16346 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.33539 0.50000 0.82923 1.00000
  Hg2 Hg 0.66461 0.50000 0.17077 1.00000
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