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Tb4HfH10

Alexandria ALEX

Alex-ID: agm006524082 · Space group: R-3m (#166)

Basic Information

Formula
Tb4HfH10
Alex-ID
agm006524082
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.71
ų
Cell a
14.8784
Å
Cell b
14.8784
Å
Cell c
14.8784
Å
α angle
13.96
°
β angle
13.96
°
γ angle
13.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4HfH10
Tb
4.00 · 26.7%
Hf
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.7165
eV/atom
Corrected total energy
-71.6271
eV
Raw total energy
-71.6271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C10_123_spg12

Decomposition

Tb(Hf2H5)2 TbH2

Computed at

2024-05-02 20:02:42.021279

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: agm006524082).

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 agm006524082
data_agm006524082
_cell_length_a     14.87836
_cell_length_b     14.87836
_cell_length_c     14.87836
_cell_angle_alpha  13.95523
_cell_angle_beta   13.95523
_cell_angle_gamma  13.95523
_cell_volume       166.70977
_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 0.39778 0.39778 0.39778 1.00000
  Tb2 Tb 0.79910 0.79910 0.79910 1.00000
  Tb3 Tb 0.20090 0.20090 0.20090 1.00000
  Tb4 Tb 0.60222 0.60222 0.60222 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95444 0.95444 0.95444 1.00000
  H2 H 0.14988 0.14988 0.14988 1.00000
  H3 H 0.55182 0.55182 0.55182 1.00000
  H4 H 0.34610 0.34610 0.34610 1.00000
  H5 H 0.74807 0.74807 0.74807 1.00000
  H6 H 0.65390 0.65390 0.65390 1.00000
  H7 H 0.85012 0.85012 0.85012 1.00000
  H8 H 0.25193 0.25193 0.25193 1.00000
  H9 H 0.04556 0.04556 0.04556 1.00000
  H10 H 0.44818 0.44818 0.44818 1.00000
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