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Dy12Tl2In5

Alexandria ALEX

Alex-ID: agm003371364 · Space group: C2/m (#12)

Basic Information

Formula
Dy12Tl2In5
Alex-ID
agm003371364
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
597.23
ų
Cell a
7.2165
Å
Cell b
9.0240
Å
Cell c
10.0182
Å
α angle
92.63
°
β angle
90.00
°
γ angle
113.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Tl2In5
Dy
12.00 · 63.2%
Tl
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-75.5346
eV
Raw total energy
-75.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2441
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B5C12_49_spg12

Decomposition

Dy5Tl3 Dy5In3 Dy2In

Computed at

2022-02-06 23:56:50.506917

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: agm003371364).

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 agm003371364
data_agm003371364
_cell_length_a     7.21654
_cell_length_b     9.02404
_cell_length_c     10.01817
_cell_angle_alpha  92.63467
_cell_angle_beta   90.00000
_cell_angle_gamma  113.56886
_cell_volume       597.23130
_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 0.90375 0.80751 0.17583 1.00000
  Dy2 Dy 0.06372 0.64140 0.88218 1.00000
  Dy3 Dy 0.57768 0.64140 0.88218 1.00000
  Dy4 Dy 0.11558 0.70817 0.44235 1.00000
  Dy5 Dy 0.59259 0.70817 0.44235 1.00000
  Dy6 Dy 0.47680 0.95360 0.68655 1.00000
  Dy7 Dy 0.52320 0.04640 0.31345 1.00000
  Dy8 Dy 0.88442 0.29183 0.55765 1.00000
  Dy9 Dy 0.40741 0.29183 0.55765 1.00000
  Dy10 Dy 0.93628 0.35860 0.11782 1.00000
  Dy11 Dy 0.42232 0.35860 0.11782 1.00000
  Dy12 Dy 0.09625 0.19249 0.82417 1.00000
  Tl1 Tl 0.71452 1.00000 1.00000 1.00000
  Tl2 Tl 0.28548 0.00000 0.00000 1.00000
  In1 In 0.28013 0.56026 0.65756 1.00000
  In2 In 0.34648 0.69296 0.16355 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.65352 0.30704 0.83645 1.00000
  In5 In 0.71987 0.43974 0.34244 1.00000
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