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DyTlH6

Alexandria ALEX

Alex-ID: agm076003983 · Space group: P1 (#1)

Basic Information

Formula
DyTlH6
Alex-ID
agm076003983
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.02
ų
Cell a
5.9798
Å
Cell b
5.9015
Å
Cell c
5.3202
Å
α angle
60.01
°
β angle
37.08
°
γ angle
67.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTlH6
Dy
1.00 · 12.5%
Tl
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
-0.0890
eV/atom
Corrected total energy
-27.1201
eV
Raw total energy
-27.1201
eV

Electronic Structure

Indirect band gap
1.3289
eV
Direct band gap
2.2427
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1217_spg2

Decomposition

TlH3 DyH3

Computed at

2025-06-26 19:47:18

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: agm076003983).

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 agm076003983
data_agm076003983
_cell_length_a     5.97981
_cell_length_b     5.90151
_cell_length_c     5.32021
_cell_angle_alpha  60.01117
_cell_angle_beta   37.08193
_cell_angle_gamma  67.31474
_cell_volume       98.01873
_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 0.23058 0.30401 0.16531 1.00000
  Tl1 Tl 0.65427 0.68613 0.11860 1.00000
  H1 H 0.07732 0.18341 0.93964 1.00000
  H2 H 0.26032 0.11249 0.84104 1.00000
  H3 H 0.29480 0.64523 0.15528 1.00000
  H4 H 0.26279 0.93428 0.50717 1.00000
  H5 H 0.77529 0.31435 0.82671 1.00000
  H6 H 0.69462 0.07011 0.69624 1.00000
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