Navigation

HEAS Data Platform · Materials Science Database

Tb5Nd4

Alexandria ALEX

Alex-ID: agm009853849 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Nd4
Alex-ID
agm009853849
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
300.34
ų
Cell a
6.2713
Å
Cell b
6.2476
Å
Cell c
8.0753
Å
α angle
82.64
°
β angle
75.15
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd4
Tb
5.00 · 55.6%
Nd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-42.0755
eV
Raw total energy
-42.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_774_spg10

Decomposition

Tb5Nd3 Nd

Computed at

2024-04-22 18:49:16.315971

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: agm009853849).

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 agm009853849
data_agm009853849
_cell_length_a     6.27132
_cell_length_b     6.24759
_cell_length_c     8.07531
_cell_angle_alpha  82.64139
_cell_angle_beta   75.14912
_cell_angle_gamma  80.40964
_cell_volume       300.34054
_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 0.10934 0.22062 0.55653 1.00000
  Tb2 Tb 0.89066 0.77938 0.44347 1.00000
  Tb3 Tb 0.55504 0.10939 0.77809 1.00000
  Tb4 Tb 0.44496 0.89061 0.22191 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.22186 0.44470 0.11199 1.00000
  Nd2 Nd 0.77814 0.55530 0.88801 1.00000
  Nd3 Nd 0.66619 0.33204 0.33456 1.00000
  Nd4 Nd 0.33381 0.66796 0.66544 1.00000
Get direct link