Navigation

HEAS Data Platform · Materials Science Database

TbZnHRu2

Alexandria ALEX

Alex-ID: agm007264640 · Space group: Cmcm (#63)

Basic Information

Formula
TbZnHRu2
Alex-ID
agm007264640
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.53
ų
Cell a
5.8105
Å
Cell b
5.8105
Å
Cell c
8.1240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZnHRu2
Tb
2.00 · 20.0%
Zn
2.00 · 20.0%
H
2.00 · 20.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-0.1966
eV/atom
Corrected total energy
-57.3694
eV
Raw total energy
-57.3694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
7.7959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Tb2H4Ru TbZn4Ru TbRu2 Ru

Computed at

2024-03-17 01:36:46.825084

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: agm007264640).

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 agm007264640
data_agm007264640
_cell_length_a     5.81051
_cell_length_b     5.81051
_cell_length_c     8.12403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.95594
_cell_volume       145.52721
_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 0.03546 0.96454 0.25000 1.00000
  Tb2 Tb 0.96454 0.03546 0.75000 1.00000
  Zn1 Zn 0.76708 0.23292 0.25000 1.00000
  Zn2 Zn 0.23292 0.76708 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.34419 0.65581 0.47345 1.00000
  Ru2 Ru 0.65581 0.34419 0.52655 1.00000
  Ru3 Ru 0.34419 0.65581 0.02655 1.00000
  Ru4 Ru 0.65581 0.34419 0.97345 1.00000
Get direct link