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TbPr4Nd3

Alexandria ALEX

Alex-ID: agm020028319 · Space group: C2/m (#12)

Basic Information

Formula
TbPr4Nd3
Alex-ID
agm020028319
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.71
ų
Cell a
7.3726
Å
Cell b
7.3726
Å
Cell c
6.3756
Å
α angle
73.21
°
β angle
106.79
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr4Nd3
Tb
1.00 · 12.5%
Pr
4.00 · 50.0%
Nd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-37.9630
eV
Raw total energy
-37.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
11.7375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1239_spg12

Decomposition

PrNd2 Tb4PrNd3 Pr

Computed at

2025-03-07 06:58:57

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: agm020028319).

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 agm020028319
data_agm020028319
_cell_length_a     7.37256
_cell_length_b     7.37256
_cell_length_c     6.37556
_cell_angle_alpha  73.20853
_cell_angle_beta   106.79147
_cell_angle_gamma  120.08077
_cell_volume       282.70697
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.25090 0.25090 0.50000 1.00000
  Pr2 Pr 0.74910 0.74910 0.50000 1.00000
  Pr3 Pr 0.74930 0.25070 0.49784 1.00000
  Pr4 Pr 0.25070 0.74930 0.50216 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
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