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Tb12CePr6

Alexandria ALEX

Alex-ID: agm006115826 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb12CePr6
Alex-ID
agm006115826
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
655.25
ų
Cell a
8.8104
Å
Cell b
8.8104
Å
Cell c
8.8104
Å
α angle
99.05
°
β angle
99.05
°
γ angle
99.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12CePr6
Tb
12.00 · 63.2%
Ce
1.00 · 5.3%
Pr
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
0.2159
eV/atom
Corrected total energy
-86.1224
eV
Raw total energy
-86.1224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.6167
Total magnetisation
0.5229
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb5Pr3 Ce Tb5Pr

Computed at

2023-08-25 15:49:07.174821

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: agm006115826).

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 agm006115826
data_agm006115826
_cell_length_a     8.81043
_cell_length_b     8.81043
_cell_length_c     8.81043
_cell_angle_alpha  99.05105
_cell_angle_beta   99.05104
_cell_angle_gamma  99.05105
_cell_volume       655.24754
_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 0.75538 0.24462 0.50000 1.00000
  Tb2 Tb 0.35321 0.07954 0.35321 1.00000
  Tb3 Tb 0.35321 0.35321 0.07954 1.00000
  Tb4 Tb 0.92046 0.64679 0.64679 1.00000
  Tb5 Tb 0.64679 0.64679 0.92046 1.00000
  Tb6 Tb 0.64679 0.92046 0.64679 1.00000
  Tb7 Tb 0.50000 0.75538 0.24462 1.00000
  Tb8 Tb 0.24462 0.50000 0.75538 1.00000
  Tb9 Tb 0.24462 0.75538 0.50000 1.00000
  Tb10 Tb 0.50000 0.24462 0.75538 1.00000
  Tb11 Tb 0.75538 0.50000 0.24462 1.00000
  Tb12 Tb 0.07954 0.35321 0.35321 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.90246 0.34054 0.90246 1.00000
  Pr2 Pr 0.90246 0.90246 0.34054 1.00000
  Pr3 Pr 0.34054 0.90246 0.90246 1.00000
  Pr4 Pr 0.09754 0.09754 0.65946 1.00000
  Pr5 Pr 0.09754 0.65946 0.09754 1.00000
  Pr6 Pr 0.65946 0.09754 0.09754 1.00000
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