Navigation

HEAS Data Platform · Materials Science Database

Dy5TlGa4

Alexandria ALEX

Alex-ID: agm003644635 · Space group: P4/mmm (#123)

Basic Information

Formula
Dy5TlGa4
Alex-ID
agm003644635
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.62
ų
Cell a
3.5782
Å
Cell b
3.5782
Å
Cell c
18.4805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5TlGa4
Dy
5.00 · 50.0%
Tl
1.00 · 10.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.5329
eV/atom
Corrected total energy
-42.8308
eV
Raw total energy
-42.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

DyTl DyGa

Computed at

2022-04-06 12:21:32.837204

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: agm003644635).

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 agm003644635
data_agm003644635
_cell_length_a     3.57821
_cell_length_b     3.57821
_cell_length_c     18.48054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.61764
_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 0.50000 0.50000 0.11366 1.00000
  Dy2 Dy 0.50000 0.50000 0.30821 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.69179 1.00000
  Dy5 Dy 0.50000 0.50000 0.88634 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.21024 1.00000
  Ga2 Ga 0.00000 0.00000 0.40453 1.00000
  Ga3 Ga 0.00000 0.00000 0.59547 1.00000
  Ga4 Ga 0.00000 0.00000 0.78976 1.00000
Get direct link