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Tb2Nd3

Alexandria ALEX

Alex-ID: agm014674012 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Nd3
Alex-ID
agm014674012
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
169.46
ų
Cell a
3.6510
Å
Cell b
3.6510
Å
Cell c
14.6794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3
Tb
2.00 · 40.0%
Nd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-23.5422
eV
Raw total energy
-23.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3853_spg166

Decomposition

Tb5Nd3 Nd

Computed at

2025-02-02 10:49:18

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: agm014674012).

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 agm014674012
data_agm014674012
_cell_length_a     3.65104
_cell_length_b     3.65104
_cell_length_c     14.67939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.46144
_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 0.33333 0.66667 0.90332 1.00000
  Tb2 Tb 0.66667 0.33333 0.09668 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.66667 0.33333 0.70483 1.00000
  Nd3 Nd 0.33333 0.66667 0.29517 1.00000
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