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Dy8TlIn2

Alexandria ALEX

Alex-ID: agm005991798 · Space group: Immm (#71)

Basic Information

Formula
Dy8TlIn2
Alex-ID
agm005991798
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.58
ų
Cell a
5.0980
Å
Cell b
8.5362
Å
Cell c
8.9063
Å
α angle
118.63
°
β angle
106.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8TlIn2
Dy
8.00 · 72.7%
Tl
1.00 · 9.1%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.1684
eV/atom
Corrected total energy
-46.5883
eV
Raw total energy
-46.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5641
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Dy9Tl4 Dy2In Dy

Computed at

2023-10-20 04:16:23

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: agm005991798).

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 agm005991798
data_agm005991798
_cell_length_a     5.09796
_cell_length_b     8.53615
_cell_length_c     8.90631
_cell_angle_alpha  118.63413
_cell_angle_beta   106.63054
_cell_angle_gamma  90.00000
_cell_volume       321.58118
_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 0.65847 0.87537 0.31693 1.00000
  Dy2 Dy 0.34154 0.55845 0.68309 1.00000
  Dy3 Dy 0.14297 0.14298 0.28594 1.00000
  Dy4 Dy 0.99999 0.30752 0.99999 1.00000
  Dy5 Dy 0.85703 0.85702 0.71406 1.00000
  Dy6 Dy 0.65846 0.44155 0.31691 1.00000
  Dy7 Dy 0.34153 0.12463 0.68307 1.00000
  Dy8 Dy 0.00001 0.69248 0.00001 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  In1 In 0.19519 0.69517 0.39037 1.00000
  In2 In 0.80481 0.30483 0.60963 1.00000
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