Navigation

HEAS Data Platform · Materials Science Database

Tb2Pr3U2

Alexandria ALEX

Alex-ID: agm008697290 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr3U2
Alex-ID
agm008697290
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.52
ų
Cell a
6.8686
Å
Cell b
6.8686
Å
Cell c
9.3472
Å
α angle
77.11
°
β angle
77.11
°
γ angle
30.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3U2
Tb
2.00 · 28.6%
Pr
3.00 · 42.9%
U
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
0.2148
eV/atom
Corrected total energy
-44.6893
eV
Raw total energy
-44.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.8280
Total magnetisation
1.9859
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

Tb5Pr3 Pr U

Computed at

2024-06-01 08:33:23.466953

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: agm008697290).

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 agm008697290
data_agm008697290
_cell_length_a     6.86864
_cell_length_b     6.86864
_cell_length_c     9.34718
_cell_angle_alpha  77.11184
_cell_angle_beta   77.11184
_cell_angle_gamma  30.77576
_cell_volume       219.52072
_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 0.15430 0.15430 0.62161 1.00000
  Tb2 Tb 0.84570 0.84570 0.37839 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.58718 0.58718 0.31234 1.00000
  Pr3 Pr 0.41282 0.41282 0.68766 1.00000
  U1 U 0.72947 0.72947 0.91868 1.00000
  U2 U 0.27053 0.27053 0.08132 1.00000
Get direct link