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Tb3TlH2

Alexandria ALEX

Alex-ID: agm006465130 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3TlH2
Alex-ID
agm006465130
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.88
ų
Cell a
7.0578
Å
Cell b
7.0578
Å
Cell c
5.2116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3TlH2
Tb
6.00 · 50.0%
Tl
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-51.3733
eV
Raw total energy
-51.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
8.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1681_spg11

Decomposition

Tb2TlH2 Tb

Computed at

2024-12-08 10:54:27

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: agm006465130).

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 agm006465130
data_agm006465130
_cell_length_a     7.05778
_cell_length_b     7.05778
_cell_length_c     5.21161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72605
_cell_volume       249.88487
_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 0.88876 0.11124 0.25000 1.00000
  Tb2 Tb 0.81750 0.59335 0.25000 1.00000
  Tb3 Tb 0.59335 0.81750 0.75000 1.00000
  Tb4 Tb 0.40665 0.18250 0.25000 1.00000
  Tb5 Tb 0.18250 0.40665 0.75000 1.00000
  Tb6 Tb 0.11124 0.88876 0.75000 1.00000
  Tl1 Tl 0.68276 0.31724 0.75000 1.00000
  Tl2 Tl 0.31724 0.68276 0.25000 1.00000
  H1 H 0.85228 0.85228 0.50000 1.00000
  H2 H 0.85228 0.85228 0.00000 1.00000
  H3 H 0.14772 0.14772 0.50000 1.00000
  H4 H 0.14772 0.14772 0.00000 1.00000
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