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Tb2Nd

Alexandria ALEX

Alex-ID: agm019301009 · Space group: Imma (#74)

Basic Information

Formula
Tb2Nd
Alex-ID
agm019301009
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
396.24
ų
Cell a
9.5392
Å
Cell b
9.5392
Å
Cell c
9.5392
Å
α angle
149.09
°
β angle
115.53
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd
Tb
8.00 · 66.7%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-55.9357
eV
Raw total energy
-55.9357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
16.1362
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_9122_spg74

Decomposition

Tb5Nd Tb5Nd3

Computed at

2025-04-14 04:21:51

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: agm019301009).

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 agm019301009
data_agm019301009
_cell_length_a     9.53920
_cell_length_b     9.53920
_cell_length_c     9.53920
_cell_angle_alpha  149.08529
_cell_angle_beta   115.53280
_cell_angle_gamma  73.20425
_cell_volume       396.24421
_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 0.66468 0.66700 0.99768 1.00000
  Tb2 Tb 0.83069 0.33300 0.49768 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.33532 0.33300 0.00232 1.00000
  Tb5 Tb 0.50000 0.00000 0.50000 1.00000
  Tb6 Tb 0.16931 0.66700 0.50232 1.00000
  Tb7 Tb 0.58230 0.83230 0.75000 1.00000
  Tb8 Tb 0.41770 0.16770 0.25000 1.00000
  Nd1 Nd 0.91651 0.16651 0.75000 1.00000
  Nd2 Nd 0.25123 0.50123 0.75000 1.00000
  Nd3 Nd 0.08349 0.83349 0.25000 1.00000
  Nd4 Nd 0.74877 0.49877 0.25000 1.00000
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