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LaTb5Sm8

Alexandria ALEX

Alex-ID: agm006111184 · Space group: I-4 (#82)

Basic Information

Formula
LaTb5Sm8
Alex-ID
agm006111184
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
479.91
ų
Cell a
8.5569
Å
Cell b
8.5566
Å
Cell c
8.5569
Å
α angle
111.85
°
β angle
104.81
°
γ angle
111.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5Sm8
La
1.00 · 7.1%
Tb
5.00 · 35.7%
Sm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
0.2346
eV/atom
Corrected total energy
-62.5929
eV
Raw total energy
-62.5929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
21.1476
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

La3Sm5 Tb2Sm Sm

Computed at

2023-08-11 04:15:01.086227

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: agm006111184).

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 agm006111184
data_agm006111184
_cell_length_a     8.55692
_cell_length_b     8.55660
_cell_length_c     8.55692
_cell_angle_alpha  111.85411
_cell_angle_beta   104.80674
_cell_angle_gamma  111.85286
_cell_volume       479.91414
_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 0.24999 0.50000 0.74999 1.00000
  Tb1 Tb 0.03940 0.31832 0.13587 1.00000
  Tb2 Tb 0.86414 0.90354 0.18246 1.00000
  Tb3 Tb 0.81755 0.68168 0.72108 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.27892 0.09646 0.96060 1.00000
  Sm1 Sm 0.16804 0.73795 0.07523 1.00000
  Sm2 Sm 0.92477 0.09282 0.66273 1.00000
  Sm3 Sm 0.71702 0.25066 0.32236 1.00000
  Sm4 Sm 0.67764 0.39466 0.92830 1.00000
  Sm5 Sm 0.53364 0.60534 0.28297 1.00000
  Sm6 Sm 0.56991 0.90718 0.83195 1.00000
  Sm7 Sm 0.33728 0.26205 0.43009 1.00000
  Sm8 Sm 0.07170 0.74934 0.46636 1.00000
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