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Dy(Ho3Tl2)2

Alexandria ALEX

Alex-ID: agm003662467 · Space group: I-42m (#121)

Basic Information

Formula
Dy(Ho3Tl2)2
Alex-ID
agm003662467
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
351.24
ų
Cell a
8.0363
Å
Cell b
8.0363
Å
Cell c
8.0363
Å
α angle
85.51
°
β angle
122.63
°
γ angle
122.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ho3Tl2)2
Dy
1.00 · 9.1%
Ho
6.00 · 54.5%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2861
eV/atom
Formation energy
-0.0052
eV/atom
Corrected total energy
-41.5966
eV
Raw total energy
-41.5966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
13.8999
Total magnetisation
0.2937
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ho9Tl4 Ho5Tl3 Dy3Ho2Tl3

Computed at

2022-04-08 11:01:17.758654

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: agm003662467).

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 agm003662467
data_agm003662467
_cell_length_a     8.03626
_cell_length_b     8.03626
_cell_length_c     8.03626
_cell_angle_alpha  85.50903
_cell_angle_beta   122.62586
_cell_angle_gamma  122.62586
_cell_volume       351.24132
_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
  Ho1 Ho 1.00000 0.89380 0.52163 1.00000
  Ho2 Ho 1.00000 0.52163 0.89380 1.00000
  Ho3 Ho 0.62784 0.10620 0.10620 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Ho5 Ho 0.37216 0.47837 0.47837 1.00000
  Ho6 Ho 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 1.00000 0.24645 0.60465 1.00000
  Tl2 Tl 0.64179 0.39535 0.39535 1.00000
  Tl3 Tl 1.00000 0.60465 0.24645 1.00000
  Tl4 Tl 0.35821 0.75355 0.75355 1.00000
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