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Tb4Pr5Nd2

Alexandria ALEX

Alex-ID: agm003360894 · Space group: Immm (#71)

Basic Information

Formula
Tb4Pr5Nd2
Alex-ID
agm003360894
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
395.16
ų
Cell a
3.5713
Å
Cell b
9.3104
Å
Cell c
12.8878
Å
α angle
111.17
°
β angle
97.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr5Nd2
Tb
4.00 · 36.4%
Pr
5.00 · 45.5%
Nd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
0.1792
eV/atom
Corrected total energy
-50.0225
eV
Raw total energy
-50.0225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Tb4Pr3Nd Tb4PrNd3 Pr

Computed at

2022-02-05 12:36:48.738024

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: agm003360894).

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 agm003360894
data_agm003360894
_cell_length_a     3.57132
_cell_length_b     9.31044
_cell_length_c     12.88777
_cell_angle_alpha  111.17467
_cell_angle_beta   97.96422
_cell_angle_gamma  90.00000
_cell_volume       395.15726
_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 0.31184 0.00000 1.00000
  Tb2 Tb 0.59622 0.59622 0.19244 1.00000
  Tb3 Tb 1.00000 0.68816 1.00000 1.00000
  Tb4 Tb 0.40378 0.40378 0.80756 1.00000
  Pr1 Pr 0.85528 0.05446 0.71056 1.00000
  Pr2 Pr 0.85528 0.65610 0.71056 1.00000
  Pr3 Pr 0.14472 0.34390 0.28944 1.00000
  Pr4 Pr 0.14472 0.94554 0.28944 1.00000
  Pr5 Pr 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.26878 0.26878 0.53755 1.00000
  Nd2 Nd 0.73122 0.73122 0.46245 1.00000
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