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Tb5(Pr2Nd)2

Alexandria ALEX

Alex-ID: agm003360892 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(Pr2Nd)2
Alex-ID
agm003360892
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.07
ų
Cell a
7.5421
Å
Cell b
6.7739
Å
Cell c
10.1624
Å
α angle
63.64
°
β angle
68.22
°
γ angle
56.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Pr2Nd)2
Tb
5.00 · 45.5%
Pr
4.00 · 36.4%
Nd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.1175
eV/atom
Corrected total energy
-50.5496
eV
Raw total energy
-50.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_297_spg12

Decomposition

Tb4Pr3Nd Tb4PrNd3 Pr

Computed at

2022-02-05 12:26:02.733333

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: agm003360892).

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 agm003360892
data_agm003360892
_cell_length_a     7.54207
_cell_length_b     6.77387
_cell_length_c     10.16237
_cell_angle_alpha  63.64327
_cell_angle_beta   68.21786
_cell_angle_gamma  56.17188
_cell_volume       381.06571
_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 0.21338 0.36192 0.77459 1.00000
  Tb2 Tb 0.78662 0.63808 0.22541 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Tb4 Tb 0.65012 0.36192 0.77459 1.00000
  Tb5 Tb 0.34988 0.63808 0.22541 1.00000
  Pr1 Pr 0.31255 0.87765 0.49726 1.00000
  Pr2 Pr 0.68745 0.12235 0.50274 1.00000
  Pr3 Pr 0.67457 0.77350 0.87737 1.00000
  Pr4 Pr 0.32543 0.22650 0.12263 1.00000
  Nd1 Nd 0.14144 0.84450 0.87262 1.00000
  Nd2 Nd 0.85856 0.15550 0.12738 1.00000
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