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Tb3Pr8Nd3

Alexandria ALEX

Alex-ID: agm005692350 · Space group: Immm (#71)

Basic Information

Formula
Tb3Pr8Nd3
Alex-ID
agm005692350
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.28
ų
Cell a
5.7692
Å
Cell b
9.9582
Å
Cell c
9.9582
Å
α angle
102.75
°
β angle
73.16
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr8Nd3
Tb
3.00 · 21.4%
Pr
8.00 · 57.1%
Nd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
0.1133
eV/atom
Corrected total energy
-64.8998
eV
Raw total energy
-64.8998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
17.6231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrNd2 Tb4PrNd3 Pr

Computed at

2023-06-29 11:08:42.276117

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: agm005692350).

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 agm005692350
data_agm005692350
_cell_length_a     5.76916
_cell_length_b     9.95823
_cell_length_c     9.95823
_cell_angle_alpha  102.74718
_cell_angle_beta   73.16076
_cell_angle_gamma  73.16077
_cell_volume       494.28235
_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 0.00000 0.00000 1.00000
  Tb2 Tb 1.00000 0.81783 0.18217 1.00000
  Tb3 Tb 0.00000 0.18217 0.81783 1.00000
  Pr1 Pr 0.65750 0.11759 0.56745 1.00000
  Pr2 Pr 0.34250 0.88241 0.43255 1.00000
  Pr3 Pr 0.65750 0.56745 0.11759 1.00000
  Pr4 Pr 0.34250 0.43255 0.88241 1.00000
  Pr5 Pr 0.83675 0.76744 0.55901 1.00000
  Pr6 Pr 0.16325 0.23256 0.44099 1.00000
  Pr7 Pr 0.83675 0.55901 0.76744 1.00000
  Pr8 Pr 0.16325 0.44099 0.23256 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.80678 0.19325 0.19325 1.00000
  Nd3 Nd 0.19323 0.80675 0.80675 1.00000
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