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TbPr

Alexandria ALEX

Alex-ID: agm023946012 · Space group: Cmcm (#63)

Basic Information

Formula
TbPr
Alex-ID
agm023946012
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
408.21
ų
Cell a
9.6481
Å
Cell b
9.6481
Å
Cell c
11.8128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr
Tb
6.00 · 50.0%
Pr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-56.4562
eV
Raw total energy
-56.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.1660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_167_spg63

Decomposition

Tb5Pr3 Pr

Computed at

2025-02-06 10:34:01

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: agm023946012).

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 agm023946012
data_agm023946012
_cell_length_a     9.64810
_cell_length_b     9.64810
_cell_length_c     11.81283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.20805
_cell_volume       408.21489
_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 0.55602 0.44398 0.75000 1.00000
  Tb2 Tb 0.44398 0.55602 0.25000 1.00000
  Tb3 Tb 0.22155 0.77845 0.75000 1.00000
  Tb4 Tb 0.77845 0.22155 0.25000 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Tb6 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33416 0.66584 0.49732 1.00000
  Pr2 Pr 0.66584 0.33416 0.50268 1.00000
  Pr3 Pr 0.66584 0.33416 0.99732 1.00000
  Pr4 Pr 0.33416 0.66584 0.00268 1.00000
  Pr5 Pr 0.88956 0.11044 0.75000 1.00000
  Pr6 Pr 0.11044 0.88956 0.25000 1.00000
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