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HEAS Data Platform · Materials Science Database

Dy2TmTl4

Alexandria ALEX

Alex-ID: agm005985196 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2TmTl4
Alex-ID
agm005985196
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.30
ų
Cell a
6.4583
Å
Cell b
6.4583
Å
Cell c
6.4583
Å
α angle
108.31
°
β angle
110.05
°
γ angle
110.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TmTl4
Tl
4.00 · 57.1%
Tm
1.00 · 14.3%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-24.6448
eV
Raw total energy
-24.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1528
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Dy2TmTl3 DyTm2Tl3 DyTl3

Computed at

2023-09-17 01:10:54

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: agm005985196).

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 agm005985196
data_agm005985196
_cell_length_a     6.45825
_cell_length_b     6.45825
_cell_length_c     6.45825
_cell_angle_alpha  108.31122
_cell_angle_beta   110.05432
_cell_angle_gamma  110.05432
_cell_volume       207.29548
_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
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
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