Navigation

HEAS Data Platform · Materials Science Database

TbCu2H7Ru2

Alexandria ALEX

Alex-ID: agm006453380 · Space group: Imm2 (#44)

Basic Information

Formula
TbCu2H7Ru2
Alex-ID
agm006453380
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
103.61
ų
Cell a
7.8770
Å
Cell b
7.8770
Å
Cell c
7.8770
Å
α angle
152.72
°
β angle
152.40
°
γ angle
39.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu2H7Ru2
Tb
1.00 · 8.3%
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-56.9191
eV
Raw total energy
-56.9191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
1.9231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

CuH4 TbH5Ru Ru Cu

Computed at

2024-02-29 00:54:44.577038

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: agm006453380).

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 agm006453380
data_agm006453380
_cell_length_a     7.87704
_cell_length_b     7.87704
_cell_length_c     7.87704
_cell_angle_alpha  152.72143
_cell_angle_beta   152.39617
_cell_angle_gamma  39.19847
_cell_volume       103.60861
_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 0.49831 0.50000 0.99831 1.00000
  Cu1 Cu 0.76269 0.24883 0.51386 1.00000
  Cu2 Cu 0.26502 0.75117 0.51386 1.00000
  H1 H 0.62121 0.11343 0.50778 1.00000
  H2 H 0.78926 0.77039 0.01887 1.00000
  H3 H 0.90168 0.39126 0.51042 1.00000
  H4 H 0.39435 0.88657 0.50778 1.00000
  H5 H 0.24849 0.22961 0.01887 1.00000
  H6 H 0.11917 0.60874 0.51042 1.00000
  H7 H 0.86993 0.00000 0.86993 1.00000
  Ru1 Ru 0.12528 0.11049 0.01479 1.00000
  Ru2 Ru 0.90430 0.88951 0.01479 1.00000
Get direct link