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TlH6W

Alexandria ALEX

Alex-ID: agm076019679 · Space group: P1 (#1)

Basic Information

Formula
TlH6W
Alex-ID
agm076019679
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
75.51
ų
Cell a
4.9532
Å
Cell b
3.7886
Å
Cell c
6.1125
Å
α angle
91.28
°
β angle
97.55
°
γ angle
137.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH6W
Tl
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
0.1856
eV/atom
Corrected total energy
-33.2727
eV
Raw total energy
-33.2727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_27_spg2

Decomposition

TlH4 H2 W

Computed at

2025-06-27 11:33:24

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: agm076019679).

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 agm076019679
data_agm076019679
_cell_length_a     4.95317
_cell_length_b     3.78864
_cell_length_c     6.11245
_cell_angle_alpha  91.27831
_cell_angle_beta   97.54616
_cell_angle_gamma  137.55642
_cell_volume       75.51141
_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
  Tl1 Tl 0.49924 0.24082 0.53795 1.00000
  H1 H 0.09825 0.32814 0.86268 1.00000
  H2 H 0.94172 0.10110 0.32615 1.00000
  H3 H 0.85405 0.37623 0.08533 1.00000
  H4 H 0.36165 0.54960 0.17168 1.00000
  H5 H 0.59350 0.81656 0.80740 1.00000
  H6 H 0.28493 0.06623 0.96861 1.00000
  W1 W 0.87888 0.90868 0.04413 1.00000
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