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TbHfH6

Alexandria ALEX

Alex-ID: agm007363364 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
TbHfH6
Alex-ID
agm007363364
Elements
3
Sites
16
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
147.43
ų
Cell a
4.6905
Å
Cell b
4.6905
Å
Cell c
6.7010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHfH6
Tb
2.00 · 12.5%
Hf
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
-0.4480
eV/atom
Corrected total energy
-75.2165
eV
Raw total energy
-75.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_589_spg84

Decomposition

Hf4H15 TbH3 HfH2

Computed at

2024-02-08 14:43:50

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: agm007363364).

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 agm007363364
data_agm007363364
_cell_length_a     4.69050
_cell_length_b     4.69050
_cell_length_c     6.70096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.42628
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.75000 1.00000
  Hf2 Hf 0.00000 0.00000 0.25000 1.00000
  H1 H 0.64593 0.77879 0.24608 1.00000
  H2 H 0.35407 0.22121 0.24608 1.00000
  H3 H 0.22121 0.64593 0.74608 1.00000
  H4 H 0.77879 0.35407 0.74608 1.00000
  H5 H 0.35407 0.22121 0.75392 1.00000
  H6 H 0.64593 0.77879 0.75392 1.00000
  H7 H 0.77879 0.35407 0.25392 1.00000
  H8 H 0.22121 0.64593 0.25392 1.00000
  H9 H 0.06270 0.22268 0.50000 1.00000
  H10 H 0.93730 0.77732 0.50000 1.00000
  H11 H 0.77732 0.06270 0.00000 1.00000
  H12 H 0.22268 0.93730 0.00000 1.00000
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