Navigation

HEAS Data Platform · Materials Science Database

Dy(TlH4)2

Alexandria ALEX

Alex-ID: agm006403583 · Space group: Immm (#71)

Basic Information

Formula
Dy(TlH4)2
Alex-ID
agm006403583
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
120.70
ų
Cell a
6.3505
Å
Cell b
6.3505
Å
Cell c
6.3505
Å
α angle
144.35
°
β angle
124.90
°
γ angle
67.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(TlH4)2
Dy
1.00 · 9.1%
Tl
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.4489
eV/atom
Formation energy
0.1561
eV/atom
Corrected total energy
-33.5376
eV
Raw total energy
-33.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

TlH3 DyH3 Tl

Computed at

2024-08-14 08:08:49.369276

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: agm006403583).

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 agm006403583
data_agm006403583
_cell_length_a     6.35048
_cell_length_b     6.35048
_cell_length_c     6.35048
_cell_angle_alpha  144.34628
_cell_angle_beta   124.89520
_cell_angle_gamma  67.37912
_cell_volume       120.70386
_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 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.82623 0.82623 0.00000 1.00000
  Tl2 Tl 0.17377 0.17377 0.00000 1.00000
  H1 H 0.08556 0.34198 0.74358 1.00000
  H2 H 0.40161 0.65802 0.74358 1.00000
  H3 H 0.40818 0.90818 0.50000 1.00000
  H4 H 0.66353 0.00000 0.66353 1.00000
  H5 H 0.59182 0.09182 0.50000 1.00000
  H6 H 0.59839 0.34198 0.25642 1.00000
  H7 H 0.91444 0.65802 0.25642 1.00000
  H8 H 0.33647 0.00000 0.33647 1.00000
Get direct link