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TbPr2

Alexandria ALEX

Alex-ID: agm027009552 · Space group: P-1 (#2)

Basic Information

Formula
TbPr2
Alex-ID
agm027009552
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
418.68
ų
Cell a
6.3989
Å
Cell b
7.3919
Å
Cell c
9.1064
Å
α angle
101.75
°
β angle
96.73
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2
Tb
4.00 · 33.3%
Pr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
0.0108
eV/atom
Corrected total energy
-56.6711
eV
Raw total energy
-56.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
17.4092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3308_spg2

Decomposition

Tb5Pr3 Pr

Computed at

2025-02-28 15:47:47

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: agm027009552).

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 agm027009552
data_agm027009552
_cell_length_a     6.39888
_cell_length_b     7.39188
_cell_length_c     9.10637
_cell_angle_alpha  101.74980
_cell_angle_beta   96.73331
_cell_angle_gamma  89.94678
_cell_volume       418.67786
_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 0.60987 0.66713 0.16610 1.00000
  Tb2 Tb 0.88910 0.08417 0.83344 1.00000
  Tb3 Tb 0.11090 0.91583 0.16656 1.00000
  Tb4 Tb 0.39013 0.33287 0.83390 1.00000
  Pr1 Pr 0.88969 0.58403 0.83580 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00090 0.24811 0.50168 1.00000
  Pr4 Pr 0.99910 0.75189 0.49832 1.00000
  Pr5 Pr 0.11031 0.41597 0.16420 1.00000
  Pr6 Pr 0.38823 0.83458 0.83522 1.00000
  Pr7 Pr 0.50000 0.50000 0.50000 1.00000
  Pr8 Pr 0.61177 0.16542 0.16478 1.00000
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