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Tb2Pr3

Alexandria ALEX

Alex-ID: agm014637779 · Space group: Immm (#71)

Basic Information

Formula
Tb2Pr3
Alex-ID
agm014637779
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.39
ų
Cell a
9.6842
Å
Cell b
9.6842
Å
Cell c
9.6842
Å
α angle
158.22
°
β angle
149.19
°
γ angle
38.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3
Tb
2.00 · 40.0%
Pr
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-23.5326
eV
Raw total energy
-23.5326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_6_spg8

Decomposition

Tb5Pr3 Pr

Computed at

2025-04-14 12:36:25

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: agm014637779).

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 agm014637779
data_agm014637779
_cell_length_a     9.68416
_cell_length_b     9.68416
_cell_length_c     9.68416
_cell_angle_alpha  158.21579
_cell_angle_beta   149.18958
_cell_angle_gamma  38.05170
_cell_volume       172.39240
_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 0.09941 0.59941 0.50000 1.00000
  Tb2 Tb 0.90059 0.40059 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.69850 0.19850 0.50000 1.00000
  Pr3 Pr 0.30150 0.80150 0.50000 1.00000
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