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TbPr5Nd2

Alexandria ALEX

Alex-ID: agm048986974 · Space group: Immm (#71)

Basic Information

Formula
TbPr5Nd2
Alex-ID
agm048986974
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.48
ų
Cell a
7.3761
Å
Cell b
7.3761
Å
Cell c
7.3761
Å
α angle
120.09
°
β angle
120.04
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5Nd2
Tb
1.00 · 12.5%
Pr
5.00 · 62.5%
Nd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-37.9862
eV
Raw total energy
-37.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.5088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_619_spg44

Decomposition

PrNd2 Tb4PrNd3 Pr

Computed at

2025-04-01 17:56:13

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: agm048986974).

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 agm048986974
data_agm048986974
_cell_length_a     7.37609
_cell_length_b     7.37609
_cell_length_c     7.37609
_cell_angle_alpha  120.09067
_cell_angle_beta   120.04492
_cell_angle_gamma  89.88262
_cell_volume       283.47634
_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 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
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