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Tb3(HoTm)2

Alexandria ALEX

Alex-ID: agm009856771 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(HoTm)2
Alex-ID
agm009856771
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.13
ų
Cell a
6.0938
Å
Cell b
6.0938
Å
Cell c
7.8874
Å
α angle
82.49
°
β angle
82.49
°
γ angle
48.21
°

Composition

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

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-31.8485
eV
Raw total energy
-31.8485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2024-05-10 17:30:43.728335

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: agm009856771).

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 agm009856771
data_agm009856771
_cell_length_a     6.09377
_cell_length_b     6.09377
_cell_length_c     7.88742
_cell_angle_alpha  82.48849
_cell_angle_beta   82.48849
_cell_angle_gamma  48.20955
_cell_volume       216.12514
_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
  Tb2 Tb 0.71409 0.71409 0.85683 1.00000
  Tb3 Tb 0.28591 0.28591 0.14317 1.00000
  Ho1 Ho 0.85733 0.85733 0.42860 1.00000
  Ho2 Ho 0.14267 0.14267 0.57140 1.00000
  Tm1 Tm 0.57171 0.57171 0.28729 1.00000
  Tm2 Tm 0.42829 0.42829 0.71271 1.00000
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