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YTl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007448593 · Space group: C2 (#5)

Basic Information

Formula
YTl(H4Pd)2
Alex-ID
agm007448593
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
139.45
ų
Cell a
4.5337
Å
Cell b
4.8892
Å
Cell c
7.5669
Å
α angle
91.02
°
β angle
107.20
°
γ angle
117.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTl(H4Pd)2
Y
1.00 · 8.3%
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.2338
eV/atom
Corrected total energy
-47.9389
eV
Raw total energy
-47.9389
eV

Electronic Structure

Indirect band gap
0.8144
eV
Direct band gap
1.3175
eV
DOS at Fermi level
-0.0260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

TlH3 H4Pd TlHPd3 YH3

Computed at

2025-05-28 06:02:53

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: agm007448593).

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 agm007448593
data_agm007448593
_cell_length_a     4.53372
_cell_length_b     4.88923
_cell_length_c     7.56688
_cell_angle_alpha  91.02165
_cell_angle_beta   107.20376
_cell_angle_gamma  117.69813
_cell_volume       139.45346
_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
  Y1 Y 0.50687 0.50115 0.50007 1.00000
  Tl1 Tl 0.36685 0.99495 0.99931 1.00000
  H1 H 0.05539 0.01242 0.57706 1.00000
  H2 H 0.14369 0.53660 0.65609 1.00000
  H3 H 0.06337 0.15330 0.24173 1.00000
  H4 H 0.58778 0.62711 0.20017 1.00000
  H5 H 0.95591 0.46351 0.33990 1.00000
  H6 H 0.75224 0.37132 0.79888 1.00000
  H7 H 0.67124 0.84773 0.76096 1.00000
  H8 H 0.46930 0.99081 0.42537 1.00000
  Pd1 Pd 0.02591 0.81553 0.30637 1.00000
  Pd2 Pd 0.90145 0.18557 0.69411 1.00000
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