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Dy3Tl2Ga

Alexandria ALEX

Alex-ID: agm031833211 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Tl2Ga
Alex-ID
agm031833211
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
154.76
ų
Cell a
8.4561
Å
Cell b
8.4561
Å
Cell c
3.5975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tl2Ga
Dy
3.00 · 50.0%
Tl
2.00 · 33.3%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.4015
eV/atom
Corrected total energy
-23.9823
eV
Raw total energy
-23.9823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
3.8567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

DyTl DyGa

Computed at

2025-04-13 16:01:02

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: agm031833211).

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 agm031833211
data_agm031833211
_cell_length_a     8.45614
_cell_length_b     8.45614
_cell_length_c     3.59753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01438
_cell_volume       154.76285
_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 0.34525 0.65475 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.65475 0.34525 0.50000 1.00000
  Tl1 Tl 0.82737 0.17263 0.00000 1.00000
  Tl2 Tl 0.17263 0.82737 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
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