Navigation

HEAS Data Platform · Materials Science Database

Tb5(HRh)2

Alexandria ALEX

Alex-ID: agm007015584 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(HRh)2
Alex-ID
agm007015584
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.05
ų
Cell a
5.8962
Å
Cell b
5.9150
Å
Cell c
6.0310
Å
α angle
81.33
°
β angle
73.58
°
γ angle
68.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(HRh)2
Tb
5.00 · 55.6%
H
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-0.5648
eV/atom
Corrected total energy
-49.4276
eV
Raw total energy
-49.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_17_spg2

Decomposition

Tb5Rh3 TbH2 Tb7Rh3

Computed at

2024-07-09 15:51:14.245275

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: agm007015584).

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 agm007015584
data_agm007015584
_cell_length_a     5.89615
_cell_length_b     5.91501
_cell_length_c     6.03101
_cell_angle_alpha  81.33256
_cell_angle_beta   73.58408
_cell_angle_gamma  68.97650
_cell_volume       188.04552
_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 0.30726 0.79491 0.45683 1.00000
  Tb2 Tb 0.69274 0.20509 0.54317 1.00000
  Tb3 Tb 0.26417 0.37054 0.12742 1.00000
  Tb4 Tb 0.73583 0.62946 0.87258 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34805 0.71448 0.09103 1.00000
  H2 H 0.65195 0.28552 0.90897 1.00000
  Rh1 Rh 0.17375 0.28710 0.62017 1.00000
  Rh2 Rh 0.82625 0.71290 0.37983 1.00000
Get direct link