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Tb4CePr2

Alexandria ALEX

Alex-ID: agm005908899 · Space group: R3m (#160)

Basic Information

Formula
Tb4CePr2
Alex-ID
agm005908899
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
231.79
ų
Cell a
3.6194
Å
Cell b
3.6227
Å
Cell c
20.5132
Å
α angle
95.07
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CePr2
Pr
2.00 · 28.6%
Tb
4.00 · 57.1%
Ce
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
0.0496
eV/atom
Corrected total energy
-33.6839
eV
Raw total energy
-33.6839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.4552
Total magnetisation
0.9658
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Tb5Pr3 Ce Tb5Pr

Computed at

2023-09-07 11:47:41

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: agm005908899).

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 agm005908899
data_agm005908899
_cell_length_a     3.61944
_cell_length_b     3.62271
_cell_length_c     20.51317
_cell_angle_alpha  95.07092
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97011
_cell_volume       231.79070
_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
  Pr1 Pr 0.62278 0.24556 0.09394 1.00000
  Pr2 Pr 0.71296 0.42593 0.38307 1.00000
  Tb1 Tb 0.90355 0.80710 0.94744 1.00000
  Tb2 Tb 0.43093 0.86186 0.52761 1.00000
  Tb3 Tb 0.00067 0.00135 0.23976 1.00000
  Tb4 Tb 0.52482 0.04963 0.80847 1.00000
  Ce1 Ce 0.80568 0.61137 0.66771 1.00000
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