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Tb6CeTm12

Alexandria ALEX

Alex-ID: agm006115907 · Space group: R-3m (#166)

Basic Information

Formula
Tb6CeTm12
Alex-ID
agm006115907
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
607.77
ų
Cell a
8.5955
Å
Cell b
8.5955
Å
Cell c
8.5955
Å
α angle
99.16
°
β angle
99.16
°
γ angle
99.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CeTm12
Tb
6.00 · 31.6%
Ce
1.00 · 5.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
0.2201
eV/atom
Corrected total energy
-83.2047
eV
Raw total energy
-83.2047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
34.6371
Total magnetisation
0.8298
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb5Tm4 Ce TbTm5

Computed at

2023-08-25 15:43:00.926239

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: agm006115907).

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 agm006115907
data_agm006115907
_cell_length_a     8.59551
_cell_length_b     8.59551
_cell_length_c     8.59551
_cell_angle_alpha  99.16064
_cell_angle_beta   99.16063
_cell_angle_gamma  99.16063
_cell_volume       607.76697
_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 0.89674 0.34037 0.89674 1.00000
  Tb2 Tb 0.89674 0.89674 0.34037 1.00000
  Tb3 Tb 0.34037 0.89674 0.89674 1.00000
  Tb4 Tb 0.10326 0.10326 0.65963 1.00000
  Tb5 Tb 0.10326 0.65963 0.10326 1.00000
  Tb6 Tb 0.65963 0.10326 0.10326 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.75682 0.24318 0.50000 1.00000
  Tm2 Tm 0.35121 0.07921 0.35121 1.00000
  Tm3 Tm 0.35121 0.35121 0.07921 1.00000
  Tm4 Tm 0.92079 0.64879 0.64879 1.00000
  Tm5 Tm 0.64879 0.64879 0.92079 1.00000
  Tm6 Tm 0.64879 0.92079 0.64879 1.00000
  Tm7 Tm 0.50000 0.75682 0.24318 1.00000
  Tm8 Tm 0.24318 0.50000 0.75682 1.00000
  Tm9 Tm 0.24318 0.75682 0.50000 1.00000
  Tm10 Tm 0.50000 0.24318 0.75682 1.00000
  Tm11 Tm 0.75682 0.50000 0.24318 1.00000
  Tm12 Tm 0.07921 0.35121 0.35121 1.00000
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