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DyTl2

Alexandria ALEX

Alex-ID: agm002269151 · Space group: I4_1/amd (#141)

Basic Information

Formula
DyTl2
Alex-ID
agm002269151
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
326.16
ų
Cell a
4.7013
Å
Cell b
4.7013
Å
Cell c
15.1231
Å
α angle
98.91
°
β angle
98.91
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTl2
Tl
8.00 · 66.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2627
eV/atom
Corrected total energy
-40.4970
eV
Raw total energy
-40.4970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
10.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

DyTl3 DyTl

Computed at

2018-11-01 23:32:44

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: agm002269151).

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 agm002269151
data_agm002269151
_cell_length_a     4.70135
_cell_length_b     4.70135
_cell_length_c     15.12315
_cell_angle_alpha  98.90893
_cell_angle_beta   98.90896
_cell_angle_gamma  89.89358
_cell_volume       326.16138
_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 0.87469 0.12611 0.25079 1.00000
  Tl2 Tl 0.62611 0.37469 0.75079 1.00000
  Tl3 Tl 0.12531 0.87389 0.74921 1.00000
  Tl4 Tl 0.37389 0.62531 0.24921 1.00000
  Tl5 Tl 0.03746 0.28676 0.57395 1.00000
  Tl6 Tl 0.78676 0.53746 0.07395 1.00000
  Tl7 Tl 0.96254 0.71324 0.42605 1.00000
  Tl8 Tl 0.21324 0.46254 0.92605 1.00000
  Dy1 Dy 0.70217 0.95155 0.90492 1.00000
  Dy2 Dy 0.45155 0.20217 0.40492 1.00000
  Dy3 Dy 0.29783 0.04845 0.09508 1.00000
  Dy4 Dy 0.54845 0.79783 0.59508 1.00000
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