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Tb2CeSm8

Alexandria ALEX

Alex-ID: agm005993622 · Space group: C2/m (#12)

Basic Information

Formula
Tb2CeSm8
Alex-ID
agm005993622
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.61
ų
Cell a
5.1024
Å
Cell b
8.0702
Å
Cell c
9.5495
Å
α angle
104.67
°
β angle
105.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeSm8
Tb
2.00 · 18.2%
Ce
1.00 · 9.1%
Sm
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-52.5309
eV
Raw total energy
-52.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.8917
Total magnetisation
0.9599
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Sm Ce Tb2Sm

Computed at

2023-09-25 11:41:26

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: agm005993622).

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 agm005993622
data_agm005993622
_cell_length_a     5.10238
_cell_length_b     8.07018
_cell_length_c     9.54949
_cell_angle_alpha  104.67198
_cell_angle_beta   105.49502
_cell_angle_gamma  90.00000
_cell_volume       365.60543
_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 0.22813 0.63635 0.45626 1.00000
  Tb2 Tb 0.77187 0.36365 0.54374 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.59114 0.45363 0.18227 1.00000
  Sm2 Sm 0.31944 0.09050 0.63889 1.00000
  Sm3 Sm 0.13597 0.18192 0.27193 1.00000
  Sm4 Sm 0.04525 0.73125 0.09050 1.00000
  Sm5 Sm 0.86403 0.81808 0.72807 1.00000
  Sm6 Sm 0.68056 0.90950 0.36111 1.00000
  Sm7 Sm 0.40886 0.54637 0.81773 1.00000
  Sm8 Sm 0.95475 0.26875 0.90950 1.00000
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