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Tb3(Ho3Tm)2

Alexandria ALEX

Alex-ID: agm005597372 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(Ho3Tm)2
Alex-ID
agm005597372
Elements
3
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.65
ų
Cell a
4.5537
Å
Cell b
4.5537
Å
Cell c
20.6409
Å
α angle
83.67
°
β angle
83.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Ho3Tm)2
Tb
3.00 · 27.3%
Ho
6.00 · 54.5%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.8031
eV/atom
Formation energy
0.7976
eV/atom
Corrected total energy
-41.5374
eV
Raw total energy
-41.5374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8111
Total magnetisation
0.6857
μB

Additional Information

Prototype ID

A2B3C6_310_spg12

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2023-06-14 23:09:15.030904

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: agm005597372).

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 agm005597372
data_agm005597372
_cell_length_a     4.55367
_cell_length_b     4.55367
_cell_length_c     20.64095
_cell_angle_alpha  83.66704
_cell_angle_beta   83.66704
_cell_angle_gamma  60.00000
_cell_volume       367.64683
_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 0.72851 0.72851 0.81448 1.00000
  Tb3 Tb 0.27149 0.27149 0.18552 1.00000
  Ho1 Ho 0.90751 0.90751 0.27747 1.00000
  Ho2 Ho 0.09249 0.09249 0.72253 1.00000
  Ho3 Ho 0.81797 0.81797 0.54608 1.00000
  Ho4 Ho 0.18203 0.18203 0.45392 1.00000
  Ho5 Ho 0.63555 0.63555 0.09335 1.00000
  Ho6 Ho 0.36445 0.36445 0.90665 1.00000
  Tm1 Tm 0.45505 0.45505 0.63486 1.00000
  Tm2 Tm 0.54495 0.54495 0.36514 1.00000
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