Navigation

HEAS Data Platform · Materials Science Database

Tb5Pr8Th

Alexandria ALEX

Alex-ID: agm006113395 · Space group: P1 (#1)

Basic Information

Formula
Tb5Pr8Th
Alex-ID
agm006113395
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
505.26
ų
Cell a
9.6115
Å
Cell b
9.6323
Å
Cell c
8.1019
Å
α angle
115.18
°
β angle
114.71
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr8Th
Tb
5.00 · 35.7%
Pr
8.00 · 57.1%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
0.1484
eV/atom
Corrected total energy
-66.7775
eV
Raw total energy
-66.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_194_spg1

Decomposition

Tb5Pr3 Tb2Th3 Pr

Computed at

2023-08-11 10:00:23.768340

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: agm006113395).

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 agm006113395
data_agm006113395
_cell_length_a     9.61147
_cell_length_b     9.63232
_cell_length_c     8.10191
_cell_angle_alpha  115.18244
_cell_angle_beta   114.70960
_cell_angle_gamma  107.06154
_cell_volume       505.26379
_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 0.01359 0.28006 0.11589 1.00000
  Tb2 Tb 0.07695 0.01741 0.30466 1.00000
  Tb3 Tb 0.88835 0.81805 0.71665 1.00000
  Tb4 Tb 0.54622 0.15037 0.70619 1.00000
  Tb5 Tb 0.33932 0.94384 0.09431 1.00000
  Pr1 Pr 0.95492 0.54650 0.90970 1.00000
  Pr2 Pr 0.80911 0.07823 0.50113 1.00000
  Pr3 Pr 0.74694 0.34281 0.30360 1.00000
  Pr4 Pr 0.67381 0.61013 0.09843 1.00000
  Pr5 Pr 0.27273 0.21604 0.90004 1.00000
  Pr6 Pr 0.60280 0.86896 0.88537 1.00000
  Pr7 Pr 0.47624 0.40393 0.50588 1.00000
  Pr8 Pr 0.13981 0.74664 0.50965 1.00000
  Th1 Th 0.20921 0.47704 0.69850 1.00000
Get direct link