Navigation

HEAS Data Platform · Materials Science Database

Dy12Tl5In2

Alexandria ALEX

Alex-ID: agm003371365 · Space group: C2/m (#12)

Basic Information

Formula
Dy12Tl5In2
Alex-ID
agm003371365
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
574.14
ų
Cell a
7.2541
Å
Cell b
9.3562
Å
Cell c
9.2518
Å
α angle
83.28
°
β angle
90.00
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Tl5In2
Dy
12.00 · 63.2%
Tl
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-74.5968
eV
Raw total energy
-74.5968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2970
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Dy5Tl3 Dy5In3 Dy2In

Computed at

2022-02-06 22:52:40.106096

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: agm003371365).

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 agm003371365
data_agm003371365
_cell_length_a     7.25410
_cell_length_b     9.35625
_cell_length_c     9.25175
_cell_angle_alpha  83.27644
_cell_angle_beta   90.00000
_cell_angle_gamma  112.80900
_cell_volume       574.13671
_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 0.95799 0.91599 0.19838 1.00000
  Dy2 Dy 0.07876 0.67605 0.91189 1.00000
  Dy3 Dy 0.59728 0.67605 0.91189 1.00000
  Dy4 Dy 0.10434 0.69951 0.50431 1.00000
  Dy5 Dy 0.59517 0.69951 0.50431 1.00000
  Dy6 Dy 0.49201 0.98401 0.68892 1.00000
  Dy7 Dy 0.50799 0.01599 0.31108 1.00000
  Dy8 Dy 0.89566 0.30049 0.49569 1.00000
  Dy9 Dy 0.40483 0.30049 0.49569 1.00000
  Dy10 Dy 0.92124 0.32395 0.08811 1.00000
  Dy11 Dy 0.40272 0.32395 0.08811 1.00000
  Dy12 Dy 0.04201 0.08401 0.80162 1.00000
  Tl1 Tl 0.22841 0.45681 0.74733 1.00000
  Tl2 Tl 0.30579 0.61157 0.22977 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69421 0.38843 0.77023 1.00000
  Tl5 Tl 0.77159 0.54319 0.25267 1.00000
  In1 In 0.68548 0.00000 0.00000 1.00000
  In2 In 0.31452 1.00000 1.00000 1.00000
Get direct link