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Tb5Ce

Alexandria ALEX

Alex-ID: agm005546465 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Ce
Alex-ID
agm005546465
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.16
ų
Cell a
3.5458
Å
Cell b
9.4074
Å
Cell c
9.4002
Å
α angle
38.24
°
β angle
79.13
°
γ angle
79.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ce
Tb
5.00 · 83.3%
Ce
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-28.8005
eV
Raw total energy
-28.8005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
10.9780
Total magnetisation
0.8130
μB

Additional Information

Prototype ID

AB5_69_spg12

Decomposition

Ce Tb

Computed at

2023-05-29 04:35:25.127543

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: agm005546465).

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 agm005546465
data_agm005546465
_cell_length_a     3.54575
_cell_length_b     9.40744
_cell_length_c     9.40016
_cell_angle_alpha  38.23664
_cell_angle_beta   79.12944
_cell_angle_gamma  79.13769
_cell_volume       190.16107
_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 0.61065 0.78174 0.99695 1.00000
  Tb2 Tb 0.27826 0.44025 0.00323 1.00000
  Tb3 Tb 0.44442 0.61133 0.49982 1.00000
  Tb4 Tb 0.11016 0.27589 0.50380 1.00000
  Tb5 Tb 0.77871 0.94619 0.49639 1.00000
  Ce1 Ce 0.94446 0.11127 0.99981 1.00000
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