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Dy7MgTl2

Alexandria ALEX

Alex-ID: agm003513086 · Space group: Cmmm (#65)

Basic Information

Formula
Dy7MgTl2
Alex-ID
agm003513086
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
369.72
ų
Cell a
5.3202
Å
Cell b
8.9025
Å
Cell c
8.9025
Å
α angle
118.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7MgTl2
Dy
7.00 · 70.0%
Mg
1.00 · 10.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5350
eV/atom
Formation energy
0.3540
eV/atom
Corrected total energy
-35.0130
eV
Raw total energy
-35.0130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3668
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C7_226_spg65

Decomposition

Dy2Mg Dy9Tl4 Dy

Computed at

2022-03-13 05:05:29.845351

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: agm003513086).

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 agm003513086
data_agm003513086
_cell_length_a     5.32016
_cell_length_b     8.90254
_cell_length_c     8.90255
_cell_angle_alpha  118.73571
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.72315
_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 0.00000 0.77502 0.22498 1.00000
  Dy2 Dy 0.00000 0.22498 0.77502 1.00000
  Dy3 Dy 0.50000 0.06595 0.29958 1.00000
  Dy4 Dy 0.50000 0.93405 0.70042 1.00000
  Dy5 Dy 0.50000 0.29958 0.06595 1.00000
  Dy6 Dy 0.50000 0.70042 0.93405 1.00000
  Dy7 Dy 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.69583 0.30417 1.00000
  Tl2 Tl 0.50000 0.30417 0.69583 1.00000
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