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TbCu5H6

Alexandria ALEX

Alex-ID: agm007346832 · Space group: P1 (#1)

Basic Information

Formula
TbCu5H6
Alex-ID
agm007346832
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.31
ų
Cell a
4.2400
Å
Cell b
5.3877
Å
Cell c
5.4158
Å
α angle
60.16
°
β angle
89.66
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu5H6
Tb
1.00 · 8.3%
Cu
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-46.3122
eV
Raw total energy
-46.3122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2832
eV
DOS at Fermi level
0.9788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_12_spg156

Decomposition

CuH4 TbH3 Cu

Computed at

2024-10-14 13:00:41.268628

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: agm007346832).

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 agm007346832
data_agm007346832
_cell_length_a     4.24003
_cell_length_b     5.38772
_cell_length_c     5.41585
_cell_angle_alpha  60.15937
_cell_angle_beta   89.65626
_cell_angle_gamma  89.79787
_cell_volume       107.31448
_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 0.00694 0.67915 0.65591 1.00000
  Cu1 Cu 0.53558 0.15461 0.66002 1.00000
  Cu2 Cu 0.53358 0.66076 0.17976 1.00000
  Cu3 Cu 0.53683 0.16964 0.17260 1.00000
  Cu4 Cu 0.01462 0.01858 0.99799 1.00000
  Cu5 Cu 0.02090 0.33218 0.32835 1.00000
  H1 H 0.12974 0.10480 0.66550 1.00000
  H2 H 0.11302 0.67120 0.22992 1.00000
  H3 H 0.15822 0.27136 0.07061 1.00000
  H4 H 0.54995 0.80764 0.39548 1.00000
  H5 H 0.63304 0.34210 0.82084 1.00000
  H6 H 0.56185 0.78799 0.82302 1.00000
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