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Tb2PrNd3

Alexandria ALEX

Alex-ID: agm003408906 · Space group: Immm (#71)

Basic Information

Formula
Tb2PrNd3
Alex-ID
agm003408906
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.02
ų
Cell a
3.5129
Å
Cell b
6.0432
Å
Cell c
10.4921
Å
α angle
106.74
°
β angle
99.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrNd3
Tb
2.00 · 33.3%
Pr
1.00 · 16.7%
Nd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
0.3204
eV/atom
Corrected total energy
-26.4435
eV
Raw total energy
-26.4435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.1927
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

PrNd2 Tb4PrNd3 Nd

Computed at

2022-02-13 23:58:53.136363

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: agm003408906).

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 agm003408906
data_agm003408906
_cell_length_a     3.51293
_cell_length_b     6.04318
_cell_length_c     10.49209
_cell_angle_alpha  106.73749
_cell_angle_beta   99.63719
_cell_angle_gamma  90.00000
_cell_volume       210.01840
_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 0.63844 0.63844 0.27688 1.00000
  Tb2 Tb 0.36156 0.36156 0.72312 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.80924 0.80924 0.61849 1.00000
  Nd3 Nd 0.19076 0.19076 0.38151 1.00000
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