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La5TbSm6

Alexandria ALEX

Alex-ID: agm006117770 · Space group: C2/m (#12)

Basic Information

Formula
La5TbSm6
Alex-ID
agm006117770
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.18
ų
Cell a
6.3699
Å
Cell b
6.3699
Å
Cell c
12.1168
Å
α angle
84.97
°
β angle
79.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TbSm6
Tb
1.00 · 8.3%
Sm
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-57.4111
eV
Raw total energy
-57.4110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
18.2740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

La3Tb4Sm La3Sm5 LaSm

Computed at

2023-08-29 16:50:18.251211

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: agm006117770).

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 agm006117770
data_agm006117770
_cell_length_a     6.36985
_cell_length_b     6.36989
_cell_length_c     12.11676
_cell_angle_alpha  84.96942
_cell_angle_beta   79.89947
_cell_angle_gamma  60.00018
_cell_volume       419.17556
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.58519 0.33208 0.24873 1.00000
  Sm2 Sm 0.08273 0.33208 0.75127 1.00000
  Sm3 Sm 0.75060 0.00000 0.75132 1.00000
  Sm4 Sm 0.24940 1.00000 0.24868 1.00000
  Sm5 Sm 0.91727 0.66792 0.24873 1.00000
  Sm6 Sm 0.41481 0.66792 0.75127 1.00000
  La1 La 0.16633 0.66733 0.50000 1.00000
  La2 La 0.33331 0.33338 1.00000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.66669 0.66662 0.00000 1.00000
  La5 La 0.83367 0.33267 0.50000 1.00000
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