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Tb(H3Au)2

Alexandria ALEX

Alex-ID: agm097477398 · Space group: Pmm2 (#25)

Basic Information

Formula
Tb(H3Au)2
Alex-ID
agm097477398
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
97.42
ų
Cell a
3.5545
Å
Cell b
3.6932
Å
Cell c
7.4208
Å
α angle
89.99
°
β angle
90.08
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(H3Au)2
Tb
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1886
eV/atom
Formation energy
-0.1454
eV/atom
Corrected total energy
-31.9341
eV
Raw total energy
-31.9341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6295_spg6

Decomposition

Tb14Au51 H6Au TbH3

Computed at

2025-04-06 23:55:07

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: agm097477398).

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 agm097477398
data_agm097477398
_cell_length_a     3.55449
_cell_length_b     3.69322
_cell_length_c     7.42081
_cell_angle_alpha  89.99471
_cell_angle_beta   90.07963
_cell_angle_gamma  89.99500
_cell_volume       97.41655
_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 0.38932 0.44434 0.13318 1.00000
  H1 H 0.88122 0.94428 0.10006 1.00000
  H2 H 0.38951 0.44451 0.49656 1.00000
  H3 H 0.88960 0.44420 0.27019 1.00000
  H4 H 0.89045 0.44449 0.85596 1.00000
  H5 H 0.39161 0.94434 0.27807 1.00000
  H6 H 0.38836 0.94481 0.74511 1.00000
  Au1 Au 0.89091 0.94451 0.86029 1.00000
  Au2 Au 0.38900 0.94452 0.51059 1.00000
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