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Dy6Mn2Tl

Alexandria ALEX

Alex-ID: agm005704539 · Space group: Immm (#71)

Basic Information

Formula
Dy6Mn2Tl
Alex-ID
agm005704539
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.51
ų
Cell a
8.4470
Å
Cell b
8.4470
Å
Cell c
8.4470
Å
α angle
107.56
°
β angle
109.71
°
γ angle
111.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Mn2Tl
Dy
12.00 · 66.7%
Mn
4.00 · 22.2%
Tl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-97.6313
eV
Raw total energy
-97.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.8022
Total magnetisation
4.3014
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Dy9Tl4 Dy Mn

Computed at

2023-07-08 18:14:12.206578

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: agm005704539).

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 agm005704539
data_agm005704539
_cell_length_a     8.44704
_cell_length_b     8.44704
_cell_length_c     8.44704
_cell_angle_alpha  107.56055
_cell_angle_beta   109.70793
_cell_angle_gamma  111.16537
_cell_volume       463.50930
_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 0.47899 0.28784 0.19115 1.00000
  Dy2 Dy 0.52101 0.71216 0.80885 1.00000
  Dy3 Dy 0.90331 0.71216 0.19115 1.00000
  Dy4 Dy 0.09669 0.28784 0.80885 1.00000
  Dy5 Dy 0.21911 0.77102 0.99013 1.00000
  Dy6 Dy 0.78089 0.22898 0.00987 1.00000
  Dy7 Dy 0.78089 0.77102 0.55192 1.00000
  Dy8 Dy 0.21911 0.22898 0.44808 1.00000
  Dy9 Dy 0.29290 0.98125 0.68835 1.00000
  Dy10 Dy 0.70710 0.01875 0.31165 1.00000
  Dy11 Dy 0.70710 0.39545 0.68835 1.00000
  Dy12 Dy 0.29290 0.60455 0.31165 1.00000
  Mn1 Mn 0.50000 0.39510 0.89510 1.00000
  Mn2 Mn 0.50000 0.60490 0.10490 1.00000
  Mn3 Mn 0.38910 1.00000 0.38910 1.00000
  Mn4 Mn 0.61090 0.00000 0.61090 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
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