Navigation

HEAS Data Platform · Materials Science Database

Tb8HRu4

Alexandria ALEX

Alex-ID: agm006526041 · Space group: Cm (#8)

Basic Information

Formula
Tb8HRu4
Alex-ID
agm006526041
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
318.91
ų
Cell a
7.0016
Å
Cell b
7.0016
Å
Cell c
7.3673
Å
α angle
75.10
°
β angle
75.10
°
γ angle
68.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8HRu4
Tb
8.00 · 61.5%
H
1.00 · 7.7%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.2859
eV/atom
Corrected total energy
-81.1185
eV
Raw total energy
-81.1185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

Tb2Ru TbH2 Tb5Ru3

Computed at

2024-03-02 03:55:31.259854

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: agm006526041).

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 agm006526041
data_agm006526041
_cell_length_a     7.00161
_cell_length_b     7.00161
_cell_length_c     7.36733
_cell_angle_alpha  75.10021
_cell_angle_beta   75.10021
_cell_angle_gamma  68.27359
_cell_volume       318.90898
_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 0.60274 0.10818 0.19698 1.00000
  Tb2 Tb 0.10818 0.60274 0.19698 1.00000
  Tb3 Tb 0.16137 0.16137 0.55959 1.00000
  Tb4 Tb 0.15243 0.15243 0.03194 1.00000
  Tb5 Tb 0.10476 0.65443 0.68822 1.00000
  Tb6 Tb 0.65443 0.10476 0.68822 1.00000
  Tb7 Tb 0.61779 0.61779 0.06568 1.00000
  Tb8 Tb 0.62625 0.62625 0.55673 1.00000
  H1 H 0.74725 0.74725 0.75245 1.00000
  Ru1 Ru 0.86490 0.29204 0.33554 1.00000
  Ru2 Ru 0.29204 0.86490 0.33554 1.00000
  Ru3 Ru 0.41172 0.41172 0.90408 1.00000
  Ru4 Ru 0.40906 0.40906 0.43865 1.00000
Get direct link