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Dy2Mg3Tl

Alexandria ALEX

Alex-ID: agm005668333 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Mg3Tl
Alex-ID
agm005668333
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
310.69
ų
Cell a
6.1696
Å
Cell b
6.1696
Å
Cell c
9.4642
Å
α angle
101.70
°
β angle
101.70
°
γ angle
112.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Mg3Tl
Dy
4.00 · 33.3%
Mg
6.00 · 50.0%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.1580
eV/atom
Corrected total energy
-34.6114
eV
Raw total energy
-34.6114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
9.6971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

DyMg3 DyMg DyMgTl

Computed at

2023-08-22 14:12:31.786088

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: agm005668333).

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 agm005668333
data_agm005668333
_cell_length_a     6.16960
_cell_length_b     6.16960
_cell_length_c     9.46419
_cell_angle_alpha  101.69574
_cell_angle_beta   101.69574
_cell_angle_gamma  112.21417
_cell_volume       310.68951
_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 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.74899 0.74899 1.00000 1.00000
  Dy3 Dy 0.75000 0.25000 0.50000 1.00000
  Dy4 Dy 0.25101 0.25101 0.00000 1.00000
  Mg1 Mg 0.66638 0.16799 0.83437 1.00000
  Mg2 Mg 0.83201 0.33362 0.16563 1.00000
  Mg3 Mg 0.33362 0.83201 0.16563 1.00000
  Mg4 Mg 0.16799 0.66638 0.83437 1.00000
  Mg5 Mg 0.83350 0.83350 0.66700 1.00000
  Mg6 Mg 0.16650 0.16650 0.33300 1.00000
  Tl1 Tl 0.33372 0.33372 0.66745 1.00000
  Tl2 Tl 0.66628 0.66628 0.33255 1.00000
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