Navigation

HEAS Data Platform · Materials Science Database

DyMg5Tl6

Alexandria ALEX

Alex-ID: agm006111283 · Space group: Cmmm (#65)

Basic Information

Formula
DyMg5Tl6
Alex-ID
agm006111283
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
301.00
ų
Cell a
5.1598
Å
Cell b
7.3533
Å
Cell c
8.3421
Å
α angle
90.00
°
β angle
71.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyMg5Tl6
Mg
5.00 · 41.7%
Tl
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.1005
eV/atom
Corrected total energy
-27.9809
eV
Raw total energy
-27.9809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

DyMgTl2 Mg2Tl Tl

Computed at

2023-09-17 13:46:37.056406

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: agm006111283).

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 agm006111283
data_agm006111283
_cell_length_a     5.15984
_cell_length_b     7.35332
_cell_length_c     8.34208
_cell_angle_alpha  90.00005
_cell_angle_beta   71.98499
_cell_angle_gamma  90.00014
_cell_volume       300.99802
_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
  Mg1 Mg 0.67373 0.50000 0.65253 1.00000
  Mg2 Mg 0.33699 1.00000 0.32603 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66301 0.00000 0.67397 1.00000
  Mg5 Mg 0.32627 0.50000 0.34747 1.00000
  Tl1 Tl 0.83240 0.74809 0.33519 1.00000
  Tl2 Tl 0.83240 0.25191 0.33519 1.00000
  Tl3 Tl 0.50000 0.26839 0.00000 1.00000
  Tl4 Tl 0.50000 0.73161 1.00000 1.00000
  Tl5 Tl 0.16760 0.74809 0.66481 1.00000
  Tl6 Tl 0.16760 0.25191 0.66481 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Get direct link