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TbNd4Ho

Alexandria ALEX

Alex-ID: agm070388317 · Space group: C2/m (#12)

Basic Information

Formula
TbNd4Ho
Alex-ID
agm070388317
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.61
ų
Cell a
6.2797
Å
Cell b
6.2797
Å
Cell c
10.2723
Å
α angle
65.90
°
β angle
114.10
°
γ angle
146.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd4Ho
Tb
1.00 · 16.7%
Nd
4.00 · 66.7%
Ho
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-28.1874
eV
Raw total energy
-28.1874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.0470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

NdHo2 Tb2Nd3Ho Nd

Computed at

2025-04-14 12:00:32

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: agm070388317).

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 agm070388317
data_agm070388317
_cell_length_a     6.27969
_cell_length_b     6.27969
_cell_length_c     10.27229
_cell_angle_alpha  65.89504
_cell_angle_beta   114.10496
_cell_angle_gamma  146.23464
_cell_volume       203.60590
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33428 0.66572 0.16766 1.00000
  Nd2 Nd 0.66572 0.33428 0.83234 1.00000
  Nd3 Nd 0.33419 0.66581 0.66654 1.00000
  Nd4 Nd 0.66581 0.33419 0.33346 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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