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Tb4NdHo6

Alexandria ALEX

Alex-ID: agm003663735 · Space group: I-42m (#121)

Basic Information

Formula
Tb4NdHo6
Alex-ID
agm003663735
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
380.82
ų
Cell a
7.6795
Å
Cell b
7.6795
Å
Cell c
8.4371
Å
α angle
117.07
°
β angle
117.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4NdHo6
Tb
4.00 · 36.4%
Nd
1.00 · 9.1%
Ho
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4528
eV/atom
Formation energy
0.4475
eV/atom
Corrected total energy
-45.8502
eV
Raw total energy
-45.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0175
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb2Ho7 TbNdHo4 Tb2Ho

Computed at

2022-04-08 12:14:13.993180

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: agm003663735).

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 agm003663735
data_agm003663735
_cell_length_a     7.67949
_cell_length_b     7.67949
_cell_length_c     8.43714
_cell_angle_alpha  117.07139
_cell_angle_beta   117.07139
_cell_angle_gamma  90.00000
_cell_volume       380.82273
_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 0.09226 0.75716 0.84942 1.00000
  Tb2 Tb 0.90774 0.90774 0.15058 1.00000
  Tb3 Tb 0.75716 0.09226 0.84942 1.00000
  Tb4 Tb 0.24284 0.24284 0.15058 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.93519 0.43691 0.37210 1.00000
  Ho2 Ho 0.43691 0.93519 0.37210 1.00000
  Ho3 Ho 0.56309 0.56309 0.62790 1.00000
  Ho4 Ho 0.00000 0.50000 0.00000 1.00000
  Ho5 Ho 0.06481 0.06481 0.62790 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
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