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Tb3PrNd2

Alexandria ALEX

Alex-ID: agm040762723 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb3PrNd2
Alex-ID
agm040762723
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.33
ų
Cell a
8.1353
Å
Cell b
8.1353
Å
Cell c
5.0858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrNd2
Tb
3.00 · 50.0%
Pr
1.00 · 16.7%
Nd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-28.1193
eV
Raw total energy
-28.1193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.3536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

Tb4Pr3Nd Tb4PrNd3

Computed at

2025-04-15 08:20:41

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: agm040762723).

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 agm040762723
data_agm040762723
_cell_length_a     8.13527
_cell_length_b     8.13527
_cell_length_c     5.08580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05122
_cell_volume       202.32561
_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 0.83308 0.16692 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.16692 0.83308 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33306 0.66694 0.00000 1.00000
  Nd2 Nd 0.66694 0.33306 0.00000 1.00000
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