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TbCeSm6

Alexandria ALEX

Alex-ID: agm005780321 · Space group: Fmmm (#69)

Basic Information

Formula
TbCeSm6
Alex-ID
agm005780321
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
265.92
ų
Cell a
6.2486
Å
Cell b
6.2485
Å
Cell c
8.0729
Å
α angle
104.99
°
β angle
104.99
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeSm6
Tb
1.00 · 12.5%
Ce
1.00 · 12.5%
Sm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-38.5054
eV
Raw total energy
-38.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
15.1535
Total magnetisation
1.1167
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Sm Ce Tb2Sm

Computed at

2023-07-24 17:28:58.127034

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: agm005780321).

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 agm005780321
data_agm005780321
_cell_length_a     6.24858
_cell_length_b     6.24846
_cell_length_c     8.07288
_cell_angle_alpha  104.99283
_cell_angle_beta   104.99321
_cell_angle_gamma  109.36729
_cell_volume       265.92383
_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 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.62284 0.12286 0.24574 1.00000
  Sm2 Sm 0.87711 0.37717 0.75426 1.00000
  Sm3 Sm 0.24749 0.24754 0.49507 1.00000
  Sm4 Sm 0.12289 0.62283 0.24574 1.00000
  Sm5 Sm 0.37716 0.87714 0.75426 1.00000
  Sm6 Sm 0.75251 0.75246 0.50493 1.00000
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