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Dy3TlTc

Alexandria ALEX

Alex-ID: agm005802443 · Space group: Fmmm (#69)

Basic Information

Formula
Dy3TlTc
Alex-ID
agm005802443
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
261.67
ų
Cell a
5.8925
Å
Cell b
5.8925
Å
Cell c
8.7507
Å
α angle
102.33
°
β angle
102.33
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3TlTc
Dy
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.1790
eV/atom
Corrected total energy
-54.8771
eV
Raw total energy
-54.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
8.4147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Dy4TlTc Dy5Tl4 DyTc2

Computed at

2023-07-06 00:54:49.728993

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: agm005802443).

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 agm005802443
data_agm005802443
_cell_length_a     5.89250
_cell_length_b     5.89249
_cell_length_c     8.75068
_cell_angle_alpha  102.33372
_cell_angle_beta   102.33076
_cell_angle_gamma  111.44714
_cell_volume       261.67264
_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 0.29962 0.79963 0.09925 1.00000
  Dy2 Dy 0.70038 0.20037 0.90075 1.00000
  Dy3 Dy 0.07774 0.19771 0.27545 1.00000
  Dy4 Dy 0.92226 0.80229 0.72455 1.00000
  Dy5 Dy 0.69769 0.57777 0.27546 1.00000
  Dy6 Dy 0.30231 0.42223 0.72454 1.00000
  Tl1 Tl 0.71413 0.21413 0.50000 1.00000
  Tl2 Tl 0.28587 0.78587 0.50000 1.00000
  Tc1 Tc 0.25001 0.25001 0.00000 1.00000
  Tc2 Tc 0.74999 0.74999 1.00000 1.00000
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