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Tb2PrNd3

Alexandria ALEX

Alex-ID: agm005589618 · Space group: Fddd (#70)

Basic Information

Formula
Tb2PrNd3
Alex-ID
agm005589618
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
411.50
ų
Cell a
7.2901
Å
Cell b
6.3150
Å
Cell c
12.0959
Å
α angle
110.34
°
β angle
90.00
°
γ angle
125.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrNd3
Tb
4.00 · 33.3%
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-56.5419
eV
Raw total energy
-56.5419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
16.9805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

PrNd2 Tb4PrNd3 Nd

Computed at

2023-08-29 20:27:35.599043

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: agm005589618).

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 agm005589618
data_agm005589618
_cell_length_a     7.29013
_cell_length_b     6.31498
_cell_length_c     12.09587
_cell_angle_alpha  110.33899
_cell_angle_beta   90.00287
_cell_angle_gamma  125.24986
_cell_volume       411.50136
_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 0.20892 0.66780 0.41784 1.00000
  Tb2 Tb 0.45891 0.66781 0.91785 1.00000
  Tb3 Tb 0.54109 0.33219 0.08215 1.00000
  Tb4 Tb 0.79108 0.33220 0.58216 1.00000
  Pr1 Pr 0.12491 0.00000 0.25001 1.00000
  Pr2 Pr 0.87509 1.00000 0.74999 1.00000
  Nd1 Nd 0.37536 0.99993 0.75000 1.00000
  Nd2 Nd 0.62464 0.00007 0.25000 1.00000
  Nd3 Nd 0.95854 0.66648 0.91637 1.00000
  Nd4 Nd 0.29205 0.33350 0.58365 1.00000
  Nd5 Nd 0.70795 0.66650 0.41635 1.00000
  Nd6 Nd 0.04146 0.33352 0.08363 1.00000
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