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Tb2TcH7

Alexandria ALEX

Alex-ID: agm006207486 · Space group: R-3m (#166)

Basic Information

Formula
Tb2TcH7
Alex-ID
agm006207486
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.55
ų
Cell a
4.7652
Å
Cell b
4.7651
Å
Cell c
7.0927
Å
α angle
109.64
°
β angle
70.36
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TcH7
H
7.00 · 70.0%
Tb
2.00 · 20.0%
Tc
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5747
eV/atom
Corrected total energy
-48.0557
eV
Raw total energy
-48.0557
eV

Electronic Structure

Indirect band gap
2.2814
eV
Direct band gap
2.5367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

TbH3 Tc4H3 H2

Computed at

2024-02-07 09:58:22

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: agm006207486).

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 agm006207486
data_agm006207486
_cell_length_a     4.76521
_cell_length_b     4.76514
_cell_length_c     7.09274
_cell_angle_alpha  109.63673
_cell_angle_beta   70.36470
_cell_angle_gamma  120.00151
_cell_volume       128.54656
_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
  H1 H 0.09554 0.75659 0.15326 1.00000
  H2 H 0.85097 0.95494 0.84037 1.00000
  H3 H 0.37437 0.47847 0.84078 1.00000
  H4 H 0.09623 0.23261 0.15222 1.00000
  H5 H 0.47322 0.85558 0.49682 1.00000
  H6 H 0.57212 0.23302 0.15284 1.00000
  H7 H 0.85024 0.47892 0.84142 1.00000
  Tb1 Tb 0.36632 0.96266 0.81761 1.00000
  Tb2 Tb 0.58016 0.74880 0.17601 1.00000
  Tc1 Tc 0.97324 0.35579 0.99684 1.00000
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