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LaTb6Sm2Y3

Alexandria ALEX

Alex-ID: agm004631336 · Space group: C2/m (#12)

Basic Information

Formula
LaTb6Sm2Y3
Alex-ID
agm004631336
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.00
ų
Cell a
6.2222
Å
Cell b
6.2222
Å
Cell c
11.9005
Å
α angle
94.98
°
β angle
94.98
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb6Sm2Y3
La
1.00 · 8.3%
Tb
6.00 · 50.0%
Sm
2.00 · 16.7%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-61.3140
eV
Raw total energy
-61.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.7846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

TbSm4Y Tb5Y Tb2Sm LaY2

Computed at

2022-06-30 17:36:22.133427

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: agm004631336).

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 agm004631336
data_agm004631336
_cell_length_a     6.22216
_cell_length_b     6.22216
_cell_length_c     11.90055
_cell_angle_alpha  94.98493
_cell_angle_beta   94.98493
_cell_angle_gamma  119.98486
_cell_volume       392.99727
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.91540 0.58134 0.74721 1.00000
  Tb2 Tb 0.75044 0.75044 0.25283 1.00000
  Tb3 Tb 0.08460 0.41866 0.25279 1.00000
  Tb4 Tb 0.58134 0.91540 0.74721 1.00000
  Tb5 Tb 0.24956 0.24956 0.74717 1.00000
  Tb6 Tb 0.41866 0.08460 0.25279 1.00000
  Sm1 Sm 0.33339 0.66661 0.00000 1.00000
  Sm2 Sm 0.66661 0.33339 0.00000 1.00000
  Y1 Y 0.16693 0.83307 0.50000 1.00000
  Y2 Y 0.83307 0.16693 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
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