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Tb5CeSm12

Alexandria ALEX

Alex-ID: agm006072467 · Space group: C2/m (#12)

Basic Information

Formula
Tb5CeSm12
Alex-ID
agm006072467
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
597.34
ų
Cell a
10.8317
Å
Cell b
10.8147
Å
Cell c
6.2395
Å
α angle
73.43
°
β angle
89.99
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5CeSm12
Tb
5.00 · 27.8%
Ce
1.00 · 5.6%
Sm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-85.1916
eV
Raw total energy
-85.1916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
26.8511
Total magnetisation
1.1914
μB

Additional Information

Prototype ID

AB5C12_40_spg12

Decomposition

Sm Ce Tb2Sm

Computed at

2023-08-11 15:50:24.190050

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: agm006072467).

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 agm006072467
data_agm006072467
_cell_length_a     10.83171
_cell_length_b     10.81471
_cell_length_c     6.23951
_cell_angle_alpha  73.43106
_cell_angle_beta   89.99484
_cell_angle_gamma  59.94727
_cell_volume       597.33884
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.16610 0.66826 0.49764 1.00000
  Tb3 Tb 0.83391 0.33175 0.50236 1.00000
  Tb4 Tb 0.66696 0.66645 0.00095 1.00000
  Tb5 Tb 0.33304 0.33355 0.99906 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Sm1 Sm 0.83540 0.99997 0.49986 1.00000
  Sm2 Sm 0.16460 0.00003 0.50014 1.00000
  Sm3 Sm 0.66717 0.99999 0.99987 1.00000
  Sm4 Sm 0.33284 0.00001 0.00013 1.00000
  Sm5 Sm 0.33176 0.66770 0.00122 1.00000
  Sm6 Sm 0.00096 0.66775 0.00109 1.00000
  Sm7 Sm 0.99905 0.33226 0.99891 1.00000
  Sm8 Sm 0.66824 0.33231 0.99878 1.00000
  Sm9 Sm 0.49888 0.33324 0.50059 1.00000
  Sm10 Sm 0.83249 0.66678 0.49924 1.00000
  Sm11 Sm 0.16752 0.33323 0.50076 1.00000
  Sm12 Sm 0.50113 0.66676 0.49941 1.00000
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