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Tb12Pr5Tm

Alexandria ALEX

Alex-ID: agm065488696 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Pr5Tm
Alex-ID
agm065488696
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
592.44
ų
Cell a
6.2513
Å
Cell b
6.2513
Å
Cell c
17.6237
Å
α angle
86.61
°
β angle
93.39
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Pr5Tm
Tb
12.00 · 66.7%
Pr
5.00 · 27.8%
Tm
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-83.8444
eV
Raw total energy
-83.8444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
21.0070
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C12_64_spg8

Decomposition

Tb5Pr3 Tb5Pr TbTm5

Computed at

2025-03-12 23:21:04

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: agm065488696).

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 agm065488696
data_agm065488696
_cell_length_a     6.25133
_cell_length_b     6.25133
_cell_length_c     17.62375
_cell_angle_alpha  86.61251
_cell_angle_beta   93.38749
_cell_angle_gamma  60.02733
_cell_volume       592.43680
_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 0.77690 0.22310 0.33158 1.00000
  Tb2 Tb 0.22310 0.77690 0.66842 1.00000
  Tb3 Tb 0.61177 0.38823 0.83190 1.00000
  Tb4 Tb 0.38823 0.61177 0.16810 1.00000
  Tb5 Tb 0.94347 0.72442 0.83192 1.00000
  Tb6 Tb 0.72442 0.94347 0.16808 1.00000
  Tb7 Tb 0.27558 0.05653 0.83192 1.00000
  Tb8 Tb 0.05653 0.27558 0.16808 1.00000
  Tb9 Tb 0.88939 0.44424 0.66842 1.00000
  Tb10 Tb 0.55576 0.11061 0.66842 1.00000
  Tb11 Tb 0.44424 0.88939 0.33158 1.00000
  Tb12 Tb 0.11061 0.55576 0.33158 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83329 0.83329 0.50000 1.00000
  Pr3 Pr 0.16671 0.16671 0.50000 1.00000
  Pr4 Pr 0.33340 0.33340 0.00000 1.00000
  Pr5 Pr 0.66660 0.66660 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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