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Tb2Ho5Tm12

Alexandria ALEX

Alex-ID: agm003372832 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho5Tm12
Alex-ID
agm003372832
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
592.24
ų
Cell a
9.0965
Å
Cell b
9.0039
Å
Cell c
8.3803
Å
α angle
91.03
°
β angle
90.00
°
γ angle
120.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Tm12
Tb
2.00 · 10.5%
Ho
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1386
eV/atom
Formation energy
0.1301
eV/atom
Corrected total energy
-83.3442
eV
Raw total energy
-83.3442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1099
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2023-03-26 23:54:17.769831

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: agm003372832).

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 agm003372832
data_agm003372832
_cell_length_a     9.09653
_cell_length_b     9.00386
_cell_length_c     8.38031
_cell_angle_alpha  91.03262
_cell_angle_beta   90.00000
_cell_angle_gamma  120.34107
_cell_volume       592.24032
_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 0.68096 0.00000 0.00000 1.00000
  Tb2 Tb 0.31904 1.00000 1.00000 1.00000
  Ho1 Ho 0.23277 0.46554 0.57546 1.00000
  Ho2 Ho 0.30166 0.60333 0.99136 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.69834 0.39667 0.00864 1.00000
  Ho5 Ho 0.76723 0.53446 0.42454 1.00000
  Tm1 Tm 0.90837 0.81674 0.11610 1.00000
  Tm2 Tm 0.02595 0.68922 0.75536 1.00000
  Tm3 Tm 0.66327 0.68922 0.75536 1.00000
  Tm4 Tm 0.18075 0.74626 0.34246 1.00000
  Tm5 Tm 0.56550 0.74626 0.34246 1.00000
  Tm6 Tm 0.44324 0.88648 0.66878 1.00000
  Tm7 Tm 0.55676 0.11352 0.33122 1.00000
  Tm8 Tm 0.81925 0.25374 0.65754 1.00000
  Tm9 Tm 0.43450 0.25374 0.65754 1.00000
  Tm10 Tm 0.97405 0.31078 0.24464 1.00000
  Tm11 Tm 0.33673 0.31078 0.24464 1.00000
  Tm12 Tm 0.09163 0.18326 0.88390 1.00000
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