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Dy5Tl5Zn2

Alexandria ALEX

Alex-ID: agm005666800 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Tl5Zn2
Alex-ID
agm005666800
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.65
ų
Cell a
4.7225
Å
Cell b
8.4350
Å
Cell c
8.5636
Å
α angle
96.79
°
β angle
73.99
°
γ angle
73.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Tl5Zn2
Dy
5.00 · 41.7%
Tl
5.00 · 41.7%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-40.9018
eV
Raw total energy
-40.9018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
8.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

DyTl DyZn2 DyTl3

Computed at

2023-06-19 14:18:45.387262

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: agm005666800).

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 agm005666800
data_agm005666800
_cell_length_a     4.72247
_cell_length_b     8.43497
_cell_length_c     8.56356
_cell_angle_alpha  96.78683
_cell_angle_beta   73.99447
_cell_angle_gamma  73.74375
_cell_volume       307.65176
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.68947 0.69493 0.92614 1.00000
  Dy3 Dy 0.34230 0.98460 0.33080 1.00000
  Dy4 Dy 0.65770 0.01540 0.66920 1.00000
  Dy5 Dy 0.31053 0.30507 0.07386 1.00000
  Tl1 Tl 0.69652 0.24485 0.36212 1.00000
  Tl2 Tl 0.96904 0.28021 0.78170 1.00000
  Tl3 Tl 0.03096 0.71979 0.21830 1.00000
  Tl4 Tl 0.30348 0.75515 0.63788 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.39078 0.45789 0.76054 1.00000
  Zn2 Zn 0.60922 0.54211 0.23946 1.00000
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