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Tb2Sm6Cl

Alexandria ALEX

Alex-ID: agm097183100 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2Sm6Cl
Alex-ID
agm097183100
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
291.32
ų
Cell a
5.3744
Å
Cell b
5.3744
Å
Cell c
10.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm6Cl
Tb
2.00 · 22.2%
Sm
6.00 · 66.7%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-41.6883
eV
Raw total energy
-41.6883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Sm2Cl3 Tb2Sm Sm

Computed at

2025-04-06 19:55:56

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: agm097183100).

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 agm097183100
data_agm097183100
_cell_length_a     5.37443
_cell_length_b     5.37443
_cell_length_c     10.08570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.32060
_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 0.74548 1.00000
  Tb2 Tb 0.50000 0.50000 0.25452 1.00000
  Sm1 Sm 0.00000 0.00000 0.72495 1.00000
  Sm2 Sm 0.00000 0.00000 0.27505 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.00000 0.50000 0.00000 1.00000
  Sm6 Sm 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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