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Tb5Pr2Nd

Alexandria ALEX

Alex-ID: agm005856331 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Pr2Nd
Alex-ID
agm005856331
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
537.36
ų
Cell a
10.0292
Å
Cell b
6.5729
Å
Cell c
10.9855
Å
α angle
119.40
°
β angle
117.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr2Nd
Tb
10.00 · 62.5%
Pr
4.00 · 25.0%
Nd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
0.1698
eV/atom
Corrected total energy
-72.2864
eV
Raw total energy
-72.2864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
23.9010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1015_spg15

Decomposition

Tb4Pr3Nd Tb5Pr Tb4PrNd3

Computed at

2023-09-03 16:50:13

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: agm005856331).

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 agm005856331
data_agm005856331
_cell_length_a     10.02922
_cell_length_b     6.57289
_cell_length_c     10.98549
_cell_angle_alpha  119.40192
_cell_angle_beta   117.15989
_cell_angle_gamma  89.99998
_cell_volume       537.36195
_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 0.48804 0.44695 0.80189 1.00000
  Tb2 Tb 0.94087 0.75000 1.00000 1.00000
  Tb3 Tb 0.05913 0.25000 0.00000 1.00000
  Tb4 Tb 0.89239 0.62904 0.60499 1.00000
  Tb5 Tb 0.10761 0.37096 0.39501 1.00000
  Tb6 Tb 0.71260 0.12904 0.60499 1.00000
  Tb7 Tb 0.28740 0.87096 0.39501 1.00000
  Tb8 Tb 0.51196 0.55305 0.19811 1.00000
  Tb9 Tb 0.31385 0.94695 0.80189 1.00000
  Tb10 Tb 0.68615 0.05305 0.19811 1.00000
  Pr1 Pr 0.17529 0.45954 0.84498 1.00000
  Pr2 Pr 0.66969 0.95954 0.84498 1.00000
  Pr3 Pr 0.82471 0.54046 0.15502 1.00000
  Pr4 Pr 0.33031 0.04046 0.15502 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
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