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Tb2ZnH7

Alexandria ALEX

Alex-ID: agm006202124 · Space group: R-3m (#166)

Basic Information

Formula
Tb2ZnH7
Alex-ID
agm006202124
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.45
ų
Cell a
4.9205
Å
Cell b
4.9206
Å
Cell c
6.7135
Å
α angle
111.54
°
β angle
68.43
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnH7
H
7.00 · 70.0%
Tb
2.00 · 20.0%
Zn
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2689
eV/atom
Formation energy
-0.3041
eV/atom
Corrected total energy
-36.2618
eV
Raw total energy
-36.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

ZnH2 TbH3 Zn

Computed at

2024-02-01 14:56:27

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: agm006202124).

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 agm006202124
data_agm006202124
_cell_length_a     4.92052
_cell_length_b     4.92056
_cell_length_c     6.71352
_cell_angle_alpha  111.53569
_cell_angle_beta   68.43414
_cell_angle_gamma  120.02233
_cell_volume       127.45332
_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 0.10390 0.76851 0.14802 1.00000
  H2 H 0.84265 0.94302 0.84557 1.00000
  H3 H 0.38615 0.48658 0.84559 1.00000
  H4 H 0.10386 0.22495 0.14795 1.00000
  H5 H 0.47320 0.85544 0.49681 1.00000
  H6 H 0.56034 0.22496 0.14806 1.00000
  H7 H 0.84262 0.48666 0.84577 1.00000
  Tb1 Tb 0.35911 0.97006 0.83935 1.00000
  Tb2 Tb 0.58734 0.74147 0.15429 1.00000
  Zn1 Zn 0.97323 0.35573 0.99674 1.00000
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