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TbPr6Nd

Alexandria ALEX

Alex-ID: agm005779505 · Space group: Fmmm (#69)

Basic Information

Formula
TbPr6Nd
Alex-ID
agm005779505
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
285.01
ų
Cell a
6.3912
Å
Cell b
6.3910
Å
Cell c
8.2631
Å
α angle
105.06
°
β angle
105.07
°
γ angle
109.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr6Nd
Tb
1.00 · 12.5%
Pr
6.00 · 75.0%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-37.9569
eV
Raw total energy
-37.9569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
13.6012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

PrNd2 Tb4PrNd3 Pr

Computed at

2023-07-25 01:38:46.060947

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: agm005779505).

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 agm005779505
data_agm005779505
_cell_length_a     6.39124
_cell_length_b     6.39104
_cell_length_c     8.26306
_cell_angle_alpha  105.06462
_cell_angle_beta   105.06659
_cell_angle_gamma  109.14098
_cell_volume       285.00997
_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 0.00000 1.00000
  Pr1 Pr 0.62356 0.12357 0.24716 1.00000
  Pr2 Pr 0.87640 0.37645 0.75285 1.00000
  Pr3 Pr 0.24948 0.24954 0.49904 1.00000
  Pr4 Pr 0.12360 0.62355 0.24715 1.00000
  Pr5 Pr 0.37644 0.87643 0.75284 1.00000
  Pr6 Pr 0.75052 0.75046 0.50096 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
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