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Tb3(HoNb)4

Alexandria ALEX

Alex-ID: agm009836722 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(HoNb)4
Alex-ID
agm009836722
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.89
ų
Cell a
16.2696
Å
Cell b
16.2696
Å
Cell c
3.3329
Å
α angle
83.43
°
β angle
83.43
°
γ angle
18.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(HoNb)4
Tb
3.00 · 27.3%
Ho
4.00 · 36.4%
Nb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
0.2524
eV/atom
Corrected total energy
-69.7141
eV
Raw total energy
-69.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_137_spg12

Decomposition

Tb2Ho7 Tb2Ho Nb

Computed at

2024-06-24 11:16:54.032152

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: agm009836722).

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 agm009836722
data_agm009836722
_cell_length_a     16.26961
_cell_length_b     16.26961
_cell_length_c     3.33286
_cell_angle_alpha  83.42748
_cell_angle_beta   83.42748
_cell_angle_gamma  18.62739
_cell_volume       279.88623
_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 0.36964 0.36964 0.61584 1.00000
  Tb2 Tb 0.63036 0.63036 0.38416 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.90469 0.90469 0.08294 1.00000
  Ho2 Ho 0.72401 0.72401 0.77804 1.00000
  Ho3 Ho 0.27599 0.27599 0.22196 1.00000
  Ho4 Ho 0.09531 0.09531 0.91706 1.00000
  Nb1 Nb 0.46019 0.46019 0.99859 1.00000
  Nb2 Nb 0.53981 0.53981 0.00141 1.00000
  Nb3 Nb 0.18098 0.18098 0.32499 1.00000
  Nb4 Nb 0.81902 0.81902 0.67501 1.00000
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