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TbU2(CuH4)3

Alexandria ALEX

Alex-ID: agm006516637 · Space group: R-3m (#166)

Basic Information

Formula
TbU2(CuH4)3
Alex-ID
agm006516637
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.07
ų
Cell a
6.0061
Å
Cell b
6.0061
Å
Cell c
6.0061
Å
α angle
62.30
°
β angle
62.30
°
γ angle
62.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbU2(CuH4)3
Tb
1.00 · 5.6%
U
2.00 · 11.1%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-80.6146
eV
Raw total energy
-80.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.2287
Total magnetisation
2.0398
μB

Additional Information

Prototype ID

AB2C3D12_167_spg160

Decomposition

U4H15 TbH3 Cu CuH4

Computed at

2024-01-27 07:04:29.966226

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: agm006516637).

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 agm006516637
data_agm006516637
_cell_length_a     6.00607
_cell_length_b     6.00607
_cell_length_c     6.00607
_cell_angle_alpha  62.30337
_cell_angle_beta   62.30337
_cell_angle_gamma  62.30337
_cell_volume       161.07427
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.58404 0.58404 0.58404 1.00000
  U2 U 0.41596 0.41596 0.41596 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  H1 H 0.26814 0.86115 0.26814 1.00000
  H2 H 0.83720 0.44813 0.83720 1.00000
  H3 H 0.44813 0.83720 0.83720 1.00000
  H4 H 0.86115 0.26814 0.26814 1.00000
  H5 H 0.83720 0.83720 0.44813 1.00000
  H6 H 0.26814 0.26814 0.86115 1.00000
  H7 H 0.73186 0.13885 0.73186 1.00000
  H8 H 0.16280 0.55187 0.16280 1.00000
  H9 H 0.55187 0.16280 0.16280 1.00000
  H10 H 0.13885 0.73186 0.73186 1.00000
  H11 H 0.16280 0.16280 0.55187 1.00000
  H12 H 0.73186 0.73186 0.13885 1.00000
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