Navigation

HEAS Data Platform · Materials Science Database

TbTh2(H4Rh)3

Alexandria ALEX

Alex-ID: agm006513074 · Space group: P1 (#1)

Basic Information

Formula
TbTh2(H4Rh)3
Alex-ID
agm006513074
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.65
ų
Cell a
4.4504
Å
Cell b
7.5891
Å
Cell c
7.6057
Å
α angle
131.30
°
β angle
105.14
°
γ angle
91.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh2(H4Rh)3
Tb
1.00 · 5.6%
Th
2.00 · 11.1%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-90.0936
eV
Raw total energy
-90.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2667
eV
DOS at Fermi level
2.5110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_427_spg1

Decomposition

TbH3Rh Th4H15 TbH6Rh Th2(H2Rh)3

Computed at

2024-03-03 17:41:10.271553

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: agm006513074).

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 agm006513074
data_agm006513074
_cell_length_a     4.45037
_cell_length_b     7.58914
_cell_length_c     7.60574
_cell_angle_alpha  131.29970
_cell_angle_beta   105.14081
_cell_angle_gamma  91.11367
_cell_volume       179.65130
_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 0.75407 0.00969 0.91427 1.00000
  Th1 Th 0.55277 0.28574 0.54841 1.00000
  Th2 Th 0.37764 0.58082 0.16788 1.00000
  H1 H 0.39326 0.64371 0.70569 1.00000
  H2 H 0.26038 0.14539 0.92597 1.00000
  H3 H 0.10653 0.96666 0.17110 1.00000
  H4 H 0.84907 0.76922 0.53782 1.00000
  H5 H 0.91234 0.64610 0.73322 1.00000
  H6 H 0.77551 0.44445 0.96028 1.00000
  H7 H 0.63374 0.33524 0.25403 1.00000
  H8 H 0.97066 0.83644 0.31332 1.00000
  H9 H 0.50297 0.00197 0.59295 1.00000
  H10 H 0.11829 0.26992 0.69136 1.00000
  H11 H 0.20196 0.33687 0.26003 1.00000
  H12 H 0.66784 0.93318 0.17969 1.00000
  Rh1 Rh 0.29154 0.78117 0.97665 1.00000
  Rh2 Rh 0.00965 0.51560 0.45282 1.00000
  Rh3 Rh 0.12177 0.99780 0.61451 1.00000
Get direct link