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TbPr

Alexandria ALEX

Alex-ID: agm003293554 · Space group: C2/m (#12)

Basic Information

Formula
TbPr
Alex-ID
agm003293554
Elements
2
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.30
ų
Cell a
3.7594
Å
Cell b
6.0115
Å
Cell c
7.0133
Å
α angle
115.38
°
β angle
73.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr
Tb
2.00 · 50.0%
Pr
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.1102
eV/atom
Corrected total energy
-18.3918
eV
Raw total energy
-18.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
7.2694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1601_spg74

Decomposition

Tb5Pr3 Pr

Computed at

2022-01-17 06:40:31.135068

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: agm003293554).

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 agm003293554
data_agm003293554
_cell_length_a     3.75938
_cell_length_b     6.01154
_cell_length_c     7.01329
_cell_angle_alpha  115.37758
_cell_angle_beta   73.91500
_cell_angle_gamma  90.00000
_cell_volume       136.30415
_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 0.35486 0.38043 0.76087 1.00000
  Tb2 Tb 0.64514 0.61957 0.23913 1.00000
  Pr1 Pr 0.15447 0.13158 0.26316 1.00000
  Pr2 Pr 0.84553 0.86842 0.73684 1.00000
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