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Tb4PrNd6

Alexandria ALEX

Alex-ID: agm003663665 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb4PrNd6
Alex-ID
agm003663665
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
389.10
ų
Cell a
3.6103
Å
Cell b
11.1555
Å
Cell c
11.1555
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrNd6
Tb
4.00 · 36.4%
Pr
1.00 · 9.1%
Nd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.1532
eV/atom
Corrected total energy
-50.2618
eV
Raw total energy
-50.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_96_spg187

Decomposition

Tb4PrNd3 Nd

Computed at

2022-04-08 12:47:51.604889

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: agm003663665).

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 agm003663665
data_agm003663665
_cell_length_a     3.61035
_cell_length_b     11.15548
_cell_length_c     11.15548
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.09577
_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 0.83842 0.67684 1.00000
  Tb2 Tb 0.50000 0.32316 0.16158 1.00000
  Tb3 Tb 0.50000 0.83842 0.16158 1.00000
  Tb4 Tb 0.00000 0.33333 0.66667 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.52401 0.04802 1.00000
  Nd2 Nd 0.50000 0.63409 0.81705 1.00000
  Nd3 Nd 0.00000 0.52401 0.47599 1.00000
  Nd4 Nd 0.00000 0.95198 0.47599 1.00000
  Nd5 Nd 0.50000 0.18295 0.81705 1.00000
  Nd6 Nd 0.50000 0.18295 0.36591 1.00000
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