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Tb2UZn2

Alexandria ALEX

Alex-ID: agm012201041 · Space group: R-3m (#166)

Basic Information

Formula
Tb2UZn2
Alex-ID
agm012201041
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.89
ų
Cell a
6.0236
Å
Cell b
6.0236
Å
Cell c
8.8646
Å
α angle
76.43
°
β angle
76.43
°
γ angle
49.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2UZn2
Tb
4.00 · 40.0%
U
2.00 · 20.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3921
eV/atom
Formation energy
0.1270
eV/atom
Corrected total energy
-44.9486
eV
Raw total energy
-44.9486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.4386
Total magnetisation
6.3177
μB

Additional Information

Prototype ID

AB2C2_461_spg71

Decomposition

U TbZn

Computed at

2024-07-14 15:03:16.088469

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: agm012201041).

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 agm012201041
data_agm012201041
_cell_length_a     6.02362
_cell_length_b     6.02362
_cell_length_c     8.86464
_cell_angle_alpha  76.43391
_cell_angle_beta   76.43391
_cell_angle_gamma  49.96909
_cell_volume       237.89327
_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 0.91612 0.41546 0.86063 1.00000
  Tb2 Tb 0.58454 0.08388 0.63937 1.00000
  Tb3 Tb 0.08388 0.58454 0.13937 1.00000
  Tb4 Tb 0.41546 0.91612 0.36063 1.00000
  U1 U 0.24991 0.75009 0.75000 1.00000
  U2 U 0.75009 0.24991 0.25000 1.00000
  Zn1 Zn 0.12292 0.62209 0.45887 1.00000
  Zn2 Zn 0.37791 0.87708 0.04113 1.00000
  Zn3 Zn 0.87708 0.37791 0.54113 1.00000
  Zn4 Zn 0.62209 0.12292 0.95887 1.00000
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