Navigation

HEAS Data Platform · Materials Science Database

Tb5Nd4Ho3

Alexandria ALEX

Alex-ID: agm003383409 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Nd4Ho3
Alex-ID
agm003383409
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.84
ų
Cell a
5.9422
Å
Cell b
8.6215
Å
Cell c
9.7175
Å
α angle
105.66
°
β angle
72.20
°
γ angle
69.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd4Ho3
Tb
5.00 · 41.7%
Nd
4.00 · 33.3%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
0.2270
eV/atom
Corrected total energy
-53.2622
eV
Raw total energy
-53.2622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.0723
Total magnetisation
0.4242
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

TbNdHo4 Tb2Ho Tb2Nd3Ho

Computed at

2022-02-12 05:47:33.639130

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: agm003383409).

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 agm003383409
data_agm003383409
_cell_length_a     5.94222
_cell_length_b     8.62146
_cell_length_c     9.71751
_cell_angle_alpha  105.65826
_cell_angle_beta   72.19684
_cell_angle_gamma  69.84154
_cell_volume       403.83942
_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 0.62982 0.94207 0.79828 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.21456 0.45705 0.11384 1.00000
  Tb4 Tb 0.78544 0.54295 0.88616 1.00000
  Tb5 Tb 0.37018 0.05793 0.20172 1.00000
  Nd1 Nd 0.86091 0.22259 0.05560 1.00000
  Nd2 Nd 0.16437 0.05191 0.61936 1.00000
  Nd3 Nd 0.83563 0.94809 0.38064 1.00000
  Nd4 Nd 0.13909 0.77741 0.94440 1.00000
  Ho1 Ho 0.52248 0.68816 0.26688 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.47752 0.31184 0.73312 1.00000
Get direct link