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Tb2Nd4Al

Alexandria ALEX

Alex-ID: agm016824445 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Nd4Al
Alex-ID
agm016824445
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.31
ų
Cell a
17.0428
Å
Cell b
17.0428
Å
Cell c
17.0428
Å
α angle
167.79
°
β angle
167.79
°
γ angle
17.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd4Al
Tb
2.00 · 28.6%
Nd
4.00 · 57.1%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.0944
eV/atom
Corrected total energy
-32.7602
eV
Raw total energy
-32.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8707
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C4_3020_spg1

Decomposition

Tb2Al Nd

Computed at

2025-04-30 09:20:47

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: agm016824445).

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 agm016824445
data_agm016824445
_cell_length_a     17.04276
_cell_length_b     17.04276
_cell_length_c     17.04276
_cell_angle_alpha  167.79270
_cell_angle_beta   167.79270
_cell_angle_gamma  17.29671
_cell_volume       221.31178
_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 0.55475 0.55475 0.00000 1.00000
  Tb2 Tb 0.44525 0.44525 0.00000 1.00000
  Nd1 Nd 0.71072 0.71072 0.00000 1.00000
  Nd2 Nd 0.28928 0.28928 0.00000 1.00000
  Nd3 Nd 0.86807 0.86807 0.00000 1.00000
  Nd4 Nd 0.13193 0.13193 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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