Navigation

HEAS Data Platform · Materials Science Database

Tb5Pr4

Alexandria ALEX

Alex-ID: agm007809150 · Space group: Immm (#71)

Basic Information

Formula
Tb5Pr4
Alex-ID
agm007809150
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
304.86
ų
Cell a
9.2787
Å
Cell b
9.2787
Å
Cell c
9.2787
Å
α angle
157.00
°
β angle
96.78
°
γ angle
87.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr4
Tb
5.00 · 55.6%
Pr
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-41.9960
eV
Raw total energy
-41.9960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_442_spg12

Decomposition

Tb5Pr3 Pr

Computed at

2024-05-05 08:30:33.792572

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: agm007809150).

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 agm007809150
data_agm007809150
_cell_length_a     9.27865
_cell_length_b     9.27865
_cell_length_c     9.27865
_cell_angle_alpha  156.99825
_cell_angle_beta   96.77929
_cell_angle_gamma  87.79139
_cell_volume       304.86446
_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 0.37468 0.37468 0.00000 1.00000
  Tb2 Tb 0.62532 0.62532 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.29605 0.00000 0.29605 1.00000
  Tb5 Tb 0.70395 0.00000 0.70395 1.00000
  Pr1 Pr 0.66851 0.31172 0.35679 1.00000
  Pr2 Pr 0.04508 0.68828 0.35679 1.00000
  Pr3 Pr 0.33149 0.68828 0.64321 1.00000
  Pr4 Pr 0.95492 0.31172 0.64321 1.00000
Get direct link