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TbTlH6

Alexandria ALEX

Alex-ID: agm076014773 · Space group: P1 (#1)

Basic Information

Formula
TbTlH6
Alex-ID
agm076014773
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.52
ų
Cell a
4.5408
Å
Cell b
6.0244
Å
Cell c
6.2647
Å
α angle
56.85
°
β angle
51.14
°
γ angle
43.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTlH6
Tb
1.00 · 12.5%
Tl
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2812
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-27.2446
eV
Raw total energy
-27.2446
eV

Electronic Structure

Indirect band gap
0.4159
eV
Direct band gap
2.0223
eV
DOS at Fermi level
0.0319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2204_spg38

Decomposition

TlH3 TbH3

Computed at

2025-06-26 23:29:48

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: agm076014773).

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 agm076014773
data_agm076014773
_cell_length_a     4.54077
_cell_length_b     6.02442
_cell_length_c     6.26468
_cell_angle_alpha  56.85253
_cell_angle_beta   51.13776
_cell_angle_gamma  43.51085
_cell_volume       90.51795
_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
  Tb1 Tb 0.46499 0.70340 0.87146 1.00000
  Tl1 Tl 0.57461 0.46433 0.47277 1.00000
  H1 H 0.14976 0.24817 0.73162 1.00000
  H2 H 0.78779 0.32159 0.15540 1.00000
  H3 H 0.46885 0.24221 0.03534 1.00000
  H4 H 0.84031 0.78001 0.93461 1.00000
  H5 H 0.53446 0.22714 0.13496 1.00000
  H6 H 0.92923 0.76316 0.41384 1.00000
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