Navigation

HEAS Data Platform · Materials Science Database

Tb6NdY4

Alexandria ALEX

Alex-ID: agm003662874 · Space group: I-42m (#121)

Basic Information

Formula
Tb6NdY4
Alex-ID
agm003662874
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
375.05
ų
Cell a
6.6045
Å
Cell b
6.6045
Å
Cell c
9.7845
Å
α angle
109.72
°
β angle
109.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6NdY4
Tb
6.00 · 54.5%
Nd
1.00 · 9.1%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
0.3256
eV/atom
Corrected total energy
-54.8369
eV
Raw total energy
-54.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

TbNdY4 Tb5Y NdY2

Computed at

2022-04-08 13:50:47.920783

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: agm003662874).

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 agm003662874
data_agm003662874
_cell_length_a     6.60454
_cell_length_b     6.60454
_cell_length_c     9.78449
_cell_angle_alpha  109.72467
_cell_angle_beta   109.72467
_cell_angle_gamma  90.00000
_cell_volume       375.04612
_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 0.85846 0.48613 0.34459 1.00000
  Tb2 Tb 0.48613 0.85846 0.34459 1.00000
  Tb3 Tb 0.51387 0.51387 0.65541 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Tb5 Tb 0.14154 0.14154 0.65541 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.04689 0.68799 0.73489 1.00000
  Y2 Y 0.95311 0.95311 0.26511 1.00000
  Y3 Y 0.68799 0.04689 0.73489 1.00000
  Y4 Y 0.31201 0.31201 0.26511 1.00000
Get direct link