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Tb2Ge2H5

Alexandria ALEX

Alex-ID: agm007304957 · Space group: P1 (#1)

Basic Information

Formula
Tb2Ge2H5
Alex-ID
agm007304957
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.50
ų
Cell a
4.0258
Å
Cell b
5.8181
Å
Cell c
6.0621
Å
α angle
103.73
°
β angle
110.83
°
γ angle
107.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ge2H5
Tb
2.00 · 22.2%
Ge
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2268
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-38.0861
eV
Raw total energy
-38.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_613_spg2

Decomposition

TbGeH TbH3 Ge

Computed at

2024-03-26 04:32:10.230958

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: agm007304957).

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 agm007304957
data_agm007304957
_cell_length_a     4.02578
_cell_length_b     5.81813
_cell_length_c     6.06212
_cell_angle_alpha  103.72558
_cell_angle_beta   110.83098
_cell_angle_gamma  107.72160
_cell_volume       116.50301
_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 0.52835 0.29184 0.24110 1.00000
  Tb2 Tb 0.48828 0.73383 0.73231 1.00000
  Ge1 Ge 0.83863 0.28955 0.78965 1.00000
  Ge2 Ge 0.18116 0.70709 0.18796 1.00000
  H1 H 0.50874 0.89229 0.11064 1.00000
  H2 H 0.43493 0.12560 0.83570 1.00000
  H3 H 0.87514 0.68533 0.55549 1.00000
  H4 H 0.15331 0.34209 0.42229 1.00000
  H5 H 0.99147 0.93238 0.12487 1.00000
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