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Tb2ZnH8

Alexandria ALEX

Alex-ID: agm006454875 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ZnH8
Alex-ID
agm006454875
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.77
ų
Cell a
6.2531
Å
Cell b
6.2531
Å
Cell c
4.6352
Å
α angle
74.14
°
β angle
74.14
°
γ angle
34.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnH8
Tb
2.00 · 18.2%
Zn
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.3999
eV/atom
Corrected total energy
-40.8594
eV
Raw total energy
-40.8594
eV

Electronic Structure

Indirect band gap
0.7725
eV
Direct band gap
0.9673
eV
DOS at Fermi level
-0.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_151_spg12

Decomposition

ZnH2 TbH3

Computed at

2024-10-14 17:47:49.306137

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: agm006454875).

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 agm006454875
data_agm006454875
_cell_length_a     6.25313
_cell_length_b     6.25313
_cell_length_c     4.63518
_cell_angle_alpha  74.14383
_cell_angle_beta   74.14383
_cell_angle_gamma  34.66168
_cell_volume       98.76597
_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 0.16278 0.16278 0.33392 1.00000
  Tb2 Tb 0.83722 0.83722 0.66608 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.61529 0.61529 0.12956 1.00000
  H2 H 0.35036 0.35036 0.40244 1.00000
  H3 H 0.21609 0.21609 0.81860 1.00000
  H4 H 0.01382 0.01382 0.73947 1.00000
  H5 H 0.78391 0.78391 0.18140 1.00000
  H6 H 0.64964 0.64964 0.59756 1.00000
  H7 H 0.38471 0.38471 0.87044 1.00000
  H8 H 0.98618 0.98618 0.26053 1.00000
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