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TbH4Au

Alexandria ALEX

Alex-ID: agm073489787 · Space group: P6_222 (#180)

Basic Information

Formula
TbH4Au
Alex-ID
agm073489787
Elements
3
Sites
18
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
183.65
ų
Cell a
3.7704
Å
Cell b
3.7704
Å
Cell c
14.9171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH4Au
Tb
3.00 · 16.7%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-66.7739
eV
Raw total energy
-66.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1172
eV
DOS at Fermi level
3.7698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4874_spg180

Decomposition

Tb14Au51 H6Au TbH3

Computed at

2025-05-26 23:22:25

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: agm073489787).

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 agm073489787
data_agm073489787
_cell_length_a     3.77035
_cell_length_b     3.77035
_cell_length_c     14.91713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.64553
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.66667 1.00000
  Tb3 Tb 0.50000 0.50000 0.33333 1.00000
  H1 H 0.15704 0.83130 0.26663 1.00000
  H2 H 0.16870 0.32574 0.93330 1.00000
  H3 H 0.67426 0.84296 0.59996 1.00000
  H4 H 0.84296 0.16870 0.26663 1.00000
  H5 H 0.83130 0.67426 0.93330 1.00000
  H6 H 0.32574 0.15704 0.59996 1.00000
  H7 H 0.83130 0.15704 0.40004 1.00000
  H8 H 0.32574 0.16870 0.73337 1.00000
  H9 H 0.84296 0.67426 0.06670 1.00000
  H10 H 0.16870 0.84296 0.40004 1.00000
  H11 H 0.67426 0.83130 0.73337 1.00000
  H12 H 0.15704 0.32574 0.06670 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.16667 1.00000
  Au3 Au 0.50000 0.50000 0.83333 1.00000
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