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Tb3(HoNb)2

Alexandria ALEX

Alex-ID: agm010096963 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(HoNb)2
Alex-ID
agm010096963
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.69
ų
Cell a
6.4557
Å
Cell b
6.4557
Å
Cell c
6.0025
Å
α angle
84.15
°
β angle
84.15
°
γ angle
50.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(HoNb)2
Tb
3.00 · 42.9%
Ho
2.00 · 28.6%
Nb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
0.1972
eV/atom
Corrected total energy
-41.8130
eV
Raw total energy
-41.8130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Tb2Ho7 Tb2Ho Nb

Computed at

2024-05-30 05:24:15.110257

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: agm010096963).

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 agm010096963
data_agm010096963
_cell_length_a     6.45566
_cell_length_b     6.45566
_cell_length_c     6.00255
_cell_angle_alpha  84.14677
_cell_angle_beta   84.14677
_cell_angle_gamma  50.45982
_cell_volume       191.68794
_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 0.50000 1.00000
  Tb2 Tb 0.67482 0.67482 0.60449 1.00000
  Tb3 Tb 0.32518 0.32518 0.39551 1.00000
  Ho1 Ho 0.84674 0.84674 0.03805 1.00000
  Ho2 Ho 0.15326 0.15326 0.96195 1.00000
  Nb1 Nb 0.56793 0.56793 0.14466 1.00000
  Nb2 Nb 0.43207 0.43207 0.85534 1.00000
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