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TbNdAu6

Alexandria ALEX

Alex-ID: agm015589313 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
TbNdAu6
Alex-ID
agm015589313
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
169.22
ų
Cell a
5.5651
Å
Cell b
5.5651
Å
Cell c
5.5651
Å
α angle
96.08
°
β angle
96.08
°
γ angle
96.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdAu6
Tb
1.00 · 12.5%
Nd
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.6823
eV/atom
Corrected total energy
-34.5269
eV
Raw total energy
-34.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

TbAu2 Nd14Au51 TbAu3

Computed at

2024-09-30 14:52:28.293646

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: agm015589313).

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 agm015589313
data_agm015589313
_cell_length_a     5.56509
_cell_length_b     5.56509
_cell_length_c     5.56509
_cell_angle_alpha  96.08281
_cell_angle_beta   96.08281
_cell_angle_gamma  96.08281
_cell_volume       169.21509
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.52610 0.97452 0.24812 1.00000
  Au2 Au 0.02548 0.75188 0.47390 1.00000
  Au3 Au 0.75188 0.47390 0.02548 1.00000
  Au4 Au 0.97452 0.24812 0.52610 1.00000
  Au5 Au 0.47390 0.02548 0.75188 1.00000
  Au6 Au 0.24812 0.52610 0.97452 1.00000
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