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Tb2Ho6Tc

Alexandria ALEX

Alex-ID: agm003491981 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho6Tc
Alex-ID
agm003491981
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.91
ų
Cell a
3.5758
Å
Cell b
8.8713
Å
Cell c
12.4840
Å
α angle
135.69
°
β angle
90.00
°
γ angle
78.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho6Tc
Tb
2.00 · 22.2%
Ho
6.00 · 66.7%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
0.0109
eV/atom
Corrected total energy
-47.0040
eV
Raw total energy
-47.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6662
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_1602_spg12

Decomposition

Tb2Ho7 Tb2Ho Ho3Tc

Computed at

2022-03-11 02:54:41.844159

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: agm003491981).

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 agm003491981
data_agm003491981
_cell_length_a     3.57577
_cell_length_b     8.87131
_cell_length_c     12.48405
_cell_angle_alpha  135.68728
_cell_angle_beta   89.99680
_cell_angle_gamma  78.38696
_cell_volume       264.90724
_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 0.64481 0.71080 0.40721 1.00000
  Tb2 Tb 0.35519 0.28920 0.59279 1.00000
  Ho1 Ho 0.37727 0.24499 0.28230 1.00000
  Ho2 Ho 0.93199 0.13627 0.74215 1.00000
  Ho3 Ho 0.62273 0.75501 0.71770 1.00000
  Ho4 Ho 0.34710 0.30620 0.04871 1.00000
  Ho5 Ho 0.06801 0.86373 0.25785 1.00000
  Ho6 Ho 0.65290 0.69380 0.95129 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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