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Tb5NdHo6

Alexandria ALEX

Alex-ID: agm006118906 · Space group: Immm (#71)

Basic Information

Formula
Tb5NdHo6
Alex-ID
agm006118906
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
384.32
ų
Cell a
10.1356
Å
Cell b
10.1356
Å
Cell c
5.7805
Å
α angle
106.57
°
β angle
106.57
°
γ angle
124.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NdHo6
Nd
1.00 · 8.3%
Tb
5.00 · 41.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.1122
eV/atom
Corrected total energy
-54.0590
eV
Raw total energy
-54.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
20.2930
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

TbNdHo4 Tb2Ho

Computed at

2023-09-02 13:25:55.568220

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: agm006118906).

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 agm006118906
data_agm006118906
_cell_length_a     10.13562
_cell_length_b     10.13562
_cell_length_c     5.78046
_cell_angle_alpha  106.56510
_cell_angle_beta   106.56510
_cell_angle_gamma  124.80461
_cell_volume       384.31955
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.84630 0.15370 0.50000 1.00000
  Tb2 Tb 0.65257 0.34743 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.34743 0.65257 1.00000 1.00000
  Tb5 Tb 0.15370 0.84630 0.50000 1.00000
  Ho1 Ho 0.43158 0.06836 0.24983 1.00000
  Ho2 Ho 0.93164 0.56842 0.75017 1.00000
  Ho3 Ho 0.24993 0.24993 0.75003 1.00000
  Ho4 Ho 0.75007 0.75007 0.24997 1.00000
  Ho5 Ho 0.06836 0.43158 0.24983 1.00000
  Ho6 Ho 0.56842 0.93164 0.75017 1.00000
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