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DyHoTl4

Alexandria ALEX

Alex-ID: agm003752016 · Space group: P4/mmm (#123)

Basic Information

Formula
DyHoTl4
Alex-ID
agm003752016
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
190.91
ų
Cell a
5.0075
Å
Cell b
5.0094
Å
Cell c
7.6105
Å
α angle
89.96
°
β angle
89.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoTl4
Dy
1.00 · 16.7%
Ho
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-18.5892
eV
Raw total energy
-18.5892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
3.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

HoTl DyTl3

Computed at

2022-04-18 10:54:29.288831

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: agm003752016).

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 agm003752016
data_agm003752016
_cell_length_a     5.00751
_cell_length_b     5.00941
_cell_length_c     7.61051
_cell_angle_alpha  89.95606
_cell_angle_beta   89.96685
_cell_angle_gamma  89.96636
_cell_volume       190.90696
_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 0.50129 0.49736 0.99812 1.00000
  Ho1 Ho 0.00132 0.99719 0.49814 1.00000
  Tl1 Tl 0.50152 0.99706 0.24916 1.00000
  Tl2 Tl 0.50110 0.99766 0.74712 1.00000
  Tl3 Tl 0.00150 0.49695 0.74696 1.00000
  Tl4 Tl 0.00107 0.49750 0.24932 1.00000
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