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Tb3NdSi2

Alexandria ALEX

Alex-ID: agm071745313 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Tb3NdSi2
Alex-ID
agm071745313
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
175.20
ų
Cell a
6.9683
Å
Cell b
6.9683
Å
Cell c
4.1663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdSi2
Tb
3.00 · 50.0%
Nd
1.00 · 16.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-0.3879
eV/atom
Corrected total energy
-31.8430
eV
Raw total energy
-31.8430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
5.1698
Total magnetisation
0.3484
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Tb(NdSi)2 Tb5Si3 Nd

Computed at

2025-04-13 19:50:30

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: agm071745313).

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 agm071745313
data_agm071745313
_cell_length_a     6.96832
_cell_length_b     6.96832
_cell_length_c     4.16627
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.20027
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.66667 0.33333 0.00000 1.00000
  Si2 Si 0.33333 0.66667 0.00000 1.00000
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