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Tb4Nd2Y

Alexandria ALEX

Alex-ID: agm044774238 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Tb4Nd2Y
Alex-ID
agm044774238
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
234.18
ų
Cell a
20.0563
Å
Cell b
20.0563
Å
Cell c
20.0563
Å
α angle
10.53
°
β angle
10.53
°
γ angle
10.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd2Y
Tb
4.00 · 57.1%
Nd
2.00 · 28.6%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-34.3217
eV
Raw total energy
-34.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3431
Total magnetisation
0.0173
μB

Additional Information

Prototype ID

AB2C4_430_spg160

Decomposition

Tb5Y Tb5Nd3 NdY2

Computed at

2025-04-19 21:52:38

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: agm044774238).

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 agm044774238
data_agm044774238
_cell_length_a     20.05634
_cell_length_b     20.05634
_cell_length_c     20.05634
_cell_angle_alpha  10.53391
_cell_angle_beta   10.53391
_cell_angle_gamma  10.53391
_cell_volume       234.17612
_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 0.42808 0.42808 0.42808 1.00000
  Tb2 Tb 0.52455 0.52455 0.52455 1.00000
  Tb3 Tb 0.33422 0.33422 0.33422 1.00000
  Tb4 Tb 0.95432 0.95432 0.95432 1.00000
  Nd1 Nd 0.23937 0.23937 0.23937 1.00000
  Nd2 Nd 0.14313 0.14313 0.14313 1.00000
  Y1 Y 0.04794 0.04794 0.04794 1.00000
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