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Tb2NdAl9

Alexandria ALEX

Alex-ID: agm003540705 · Space group: R-3m (#166)

Basic Information

Formula
Tb2NdAl9
Alex-ID
agm003540705
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.69
ų
Cell a
5.6147
Å
Cell b
5.6147
Å
Cell c
9.3590
Å
α angle
72.54
°
β angle
72.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdAl9
Tb
2.00 · 16.7%
Nd
1.00 · 8.3%
Al
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.3887
eV/atom
Corrected total energy
-52.4108
eV
Raw total energy
-52.4108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1615
eV
DOS at Fermi level
4.7124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

TbAl3 NdAl3

Computed at

2022-03-18 18:29:15.172663

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: agm003540705).

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 agm003540705
data_agm003540705
_cell_length_a     5.61468
_cell_length_b     5.61468
_cell_length_c     9.35898
_cell_angle_alpha  72.54467
_cell_angle_beta   72.54467
_cell_angle_gamma  60.00000
_cell_volume       239.69434
_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 0.85813 0.85813 0.42562 1.00000
  Tb2 Tb 0.14187 0.14187 0.57438 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66444 0.66444 0.00670 1.00000
  Al2 Al 0.33556 0.33556 0.99330 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.41251 0.41251 0.25098 1.00000
  Al5 Al 0.92401 0.41251 0.25098 1.00000
  Al6 Al 0.41251 0.92401 0.25098 1.00000
  Al7 Al 0.58749 0.58749 0.74902 1.00000
  Al8 Al 0.58749 0.07599 0.74902 1.00000
  Al9 Al 0.07599 0.58749 0.74902 1.00000
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