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TbPr2

Alexandria ALEX

Alex-ID: agm010180047 · Space group: C2/m (#12)

Basic Information

Formula
TbPr2
Alex-ID
agm010180047
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.56
ų
Cell a
6.3520
Å
Cell b
6.3520
Å
Cell c
7.3203
Å
α angle
73.09
°
β angle
73.09
°
γ angle
48.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2
Tb
2.00 · 33.3%
Pr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-28.2843
eV
Raw total energy
-28.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
8.8793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3147_spg12

Decomposition

Tb5Pr3 Pr

Computed at

2024-05-10 12:47:04.133735

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: agm010180047).

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 agm010180047
data_agm010180047
_cell_length_a     6.35201
_cell_length_b     6.35201
_cell_length_c     7.32027
_cell_angle_alpha  73.08980
_cell_angle_beta   73.08980
_cell_angle_gamma  48.15394
_cell_volume       208.55935
_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 0.16657 0.16657 0.91788 1.00000
  Tb2 Tb 0.83343 0.83343 0.08212 1.00000
  Pr1 Pr 0.83189 0.83189 0.58500 1.00000
  Pr2 Pr 0.50153 0.50153 0.24647 1.00000
  Pr3 Pr 0.49847 0.49847 0.75353 1.00000
  Pr4 Pr 0.16811 0.16811 0.41500 1.00000
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