Navigation

HEAS Data Platform · Materials Science Database

TbNb(CuH3)2

Alexandria ALEX

Alex-ID: agm007722271 · Space group: C2/c (#15)

Basic Information

Formula
TbNb(CuH3)2
Alex-ID
agm007722271
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
183.19
ų
Cell a
5.8838
Å
Cell b
5.8838
Å
Cell c
6.1318
Å
α angle
75.17
°
β angle
75.17
°
γ angle
107.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNb(CuH3)2
Tb
2.00 · 10.0%
Nb
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-0.2629
eV/atom
Corrected total energy
-90.1780
eV
Raw total energy
-90.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
4.3662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

TbH3 NbH2 Cu CuH4

Computed at

2024-10-21 22:48:35.403124

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: agm007722271).

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 agm007722271
data_agm007722271
_cell_length_a     5.88379
_cell_length_b     5.88379
_cell_length_c     6.13181
_cell_angle_alpha  75.17213
_cell_angle_beta   75.17213
_cell_angle_gamma  107.04359
_cell_volume       183.18818
_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 0.36005 0.63995 0.25000 1.00000
  Tb2 Tb 0.63995 0.36005 0.75000 1.00000
  Nb1 Nb 0.99049 0.00951 0.25000 1.00000
  Nb2 Nb 0.00951 0.99049 0.75000 1.00000
  Cu1 Cu 0.53444 0.84872 0.66673 1.00000
  Cu2 Cu 0.15128 0.46556 0.83327 1.00000
  Cu3 Cu 0.46556 0.15128 0.33327 1.00000
  Cu4 Cu 0.84872 0.53444 0.16673 1.00000
  H1 H 0.79983 0.82034 0.09431 1.00000
  H2 H 0.17966 0.20017 0.40569 1.00000
  H3 H 0.20017 0.17966 0.90569 1.00000
  H4 H 0.82034 0.79983 0.59431 1.00000
  H5 H 0.06541 0.38244 0.14622 1.00000
  H6 H 0.61756 0.93459 0.35378 1.00000
  H7 H 0.93459 0.61756 0.85378 1.00000
  H8 H 0.38244 0.06541 0.64622 1.00000
  H9 H 0.96998 0.65210 0.35626 1.00000
  H10 H 0.34790 0.03002 0.14374 1.00000
  H11 H 0.03002 0.34790 0.64374 1.00000
  H12 H 0.65210 0.96998 0.85626 1.00000
Get direct link