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TbPrNd4

Alexandria ALEX

Alex-ID: agm068972782 · Space group: C2/m (#12)

Basic Information

Formula
TbPrNd4
Alex-ID
agm068972782
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.32
ų
Cell a
8.2399
Å
Cell b
8.2399
Å
Cell c
7.3285
Å
α angle
77.24
°
β angle
102.76
°
γ angle
154.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrNd4
Tb
1.00 · 16.7%
Pr
1.00 · 16.7%
Nd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-28.4161
eV
Raw total energy
-28.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
9.2543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

PrNd2 Tb4PrNd3 Nd

Computed at

2025-04-13 23:55:44

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: agm068972782).

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 agm068972782
data_agm068972782
_cell_length_a     8.23986
_cell_length_b     8.23986
_cell_length_c     7.32849
_cell_angle_alpha  77.23921
_cell_angle_beta   102.76079
_cell_angle_gamma  154.41083
_cell_volume       209.32251
_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 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33434 0.66566 0.66463 1.00000
  Nd2 Nd 0.66566 0.33434 0.33537 1.00000
  Nd3 Nd 0.33336 0.66664 0.16888 1.00000
  Nd4 Nd 0.66664 0.33336 0.83112 1.00000
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