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Tb6CePr2

Alexandria ALEX

Alex-ID: agm033658129 · Space group: C2/m (#12)

Basic Information

Formula
Tb6CePr2
Alex-ID
agm033658129
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.47
ų
Cell a
9.5959
Å
Cell b
9.5959
Å
Cell c
9.5989
Å
α angle
64.73
°
β angle
115.27
°
γ angle
158.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CePr2
Tb
6.00 · 66.7%
Ce
1.00 · 11.1%
Pr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-43.1188
eV
Raw total energy
-43.1188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.3695
Total magnetisation
0.6946
μB

Additional Information

Prototype ID

AB2C6_2094_spg2

Decomposition

Tb5Pr3 Ce Tb5Pr

Computed at

2025-02-24 12:01:35

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: agm033658129).

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 agm033658129
data_agm033658129
_cell_length_a     9.59586
_cell_length_b     9.59586
_cell_length_c     9.59892
_cell_angle_alpha  64.73306
_cell_angle_beta   115.26694
_cell_angle_gamma  158.28890
_cell_volume       294.47341
_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 0.85246 0.14754 0.33683 1.00000
  Tb2 Tb 0.14754 0.85246 0.66317 1.00000
  Tb3 Tb 0.81590 0.18410 0.66493 1.00000
  Tb4 Tb 0.18410 0.81590 0.33507 1.00000
  Tb5 Tb 0.51817 0.48183 0.33197 1.00000
  Tb6 Tb 0.48183 0.51817 0.66803 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33596 0.66404 0.99820 1.00000
  Pr2 Pr 0.66404 0.33596 0.00180 1.00000
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