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TbU2(ZnH4)3

Alexandria ALEX

Alex-ID: agm006516655 · Space group: P1 (#1)

Basic Information

Formula
TbU2(ZnH4)3
Alex-ID
agm006516655
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.34
ų
Cell a
6.1256
Å
Cell b
6.1877
Å
Cell c
5.9951
Å
α angle
58.70
°
β angle
67.84
°
γ angle
62.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbU2(ZnH4)3
Tb
1.00 · 5.6%
U
2.00 · 11.1%
Zn
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-73.8285
eV
Raw total energy
-73.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.3551
Total magnetisation
4.6033
μB

Additional Information

Prototype ID

AB2C3D12_495_spg1

Decomposition

U4H15 TbH3 Zn ZnH2

Computed at

2025-05-26 18:43:56

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: agm006516655).

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 agm006516655
data_agm006516655
_cell_length_a     6.12562
_cell_length_b     6.18766
_cell_length_c     5.99514
_cell_angle_alpha  58.69836
_cell_angle_beta   67.84252
_cell_angle_gamma  62.47241
_cell_volume       169.33969
_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 0.99952 0.99460 0.96349 1.00000
  U1 U 0.63384 0.60124 0.14454 1.00000
  U2 U 0.34262 0.36591 0.89410 1.00000
  Zn1 Zn 0.11825 0.92914 0.45416 1.00000
  Zn2 Zn 0.87304 0.57143 0.53500 1.00000
  Zn3 Zn 0.49837 0.97780 0.49904 1.00000
  H1 H 0.72170 0.33014 0.58033 1.00000
  H2 H 0.30137 0.95487 0.11433 1.00000
  H3 H 0.98189 0.73008 0.81333 1.00000
  H4 H 0.49293 0.99964 0.77807 1.00000
  H5 H 0.11897 0.33430 0.69023 1.00000
  H6 H 0.33227 0.65002 0.00531 1.00000
  H7 H 0.32847 0.57083 0.47516 1.00000
  H8 H 0.68440 0.38611 0.92104 1.00000
  H9 H 0.98420 0.25812 0.13293 1.00000
  H10 H 0.64049 0.99108 0.02959 1.00000
  H11 H 0.99483 0.55984 0.20714 1.00000
  H12 H 0.45284 0.29484 0.26222 1.00000
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