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TbNd4Ho

Alexandria ALEX

Alex-ID: agm069151069 · Space group: C2/m (#12)

Basic Information

Formula
TbNd4Ho
Alex-ID
agm069151069
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.63
ų
Cell a
6.2861
Å
Cell b
6.2861
Å
Cell c
7.2914
Å
α angle
73.12
°
β angle
106.88
°
γ angle
131.80
°

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
0.0224
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-28.1929
eV
Raw total energy
-28.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.6375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

NdHo2 Tb2Nd3Ho Nd

Computed at

2025-04-14 12:00:16

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: agm069151069).

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 agm069151069
data_agm069151069
_cell_length_a     6.28607
_cell_length_b     6.28607
_cell_length_c     7.29138
_cell_angle_alpha  73.11819
_cell_angle_beta   106.88181
_cell_angle_gamma  131.79897
_cell_volume       203.62832
_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 0.66546 0.33454 0.83297 1.00000
  Nd2 Nd 0.33454 0.66546 0.16703 1.00000
  Nd3 Nd 0.66586 0.33414 0.33318 1.00000
  Nd4 Nd 0.33414 0.66586 0.66682 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
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