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Tb2Pr3Nd2

Alexandria ALEX

Alex-ID: agm017223554 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Pr3Nd2
Alex-ID
agm017223554
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.79
ų
Cell a
18.3176
Å
Cell b
18.3176
Å
Cell c
18.3176
Å
α angle
168.51
°
β angle
168.51
°
γ angle
16.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr3Nd2
Tb
2.00 · 28.6%
Pr
3.00 · 42.9%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-33.0180
eV
Raw total energy
-33.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7835
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_129_spg65

Decomposition

PrNd2 Tb4PrNd3 Pr

Computed at

2025-04-19 01:54:52

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: agm017223554).

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 agm017223554
data_agm017223554
_cell_length_a     18.31757
_cell_length_b     18.31757
_cell_length_c     18.31757
_cell_angle_alpha  168.51175
_cell_angle_beta   168.51175
_cell_angle_gamma  16.27429
_cell_volume       243.79003
_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 0.85595 0.85595 0.00000 1.00000
  Tb2 Tb 0.14405 0.14405 0.00000 1.00000
  Pr1 Pr 0.57345 0.57345 0.00000 1.00000
  Pr2 Pr 0.42655 0.42655 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.71409 0.71409 0.00000 1.00000
  Nd2 Nd 0.28591 0.28591 0.00000 1.00000
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