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La5Tb6Sm

Alexandria ALEX

Alex-ID: agm006117775 · Space group: Immm (#71)

Basic Information

Formula
La5Tb6Sm
Alex-ID
agm006117775
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
410.30
ų
Cell a
5.2162
Å
Cell b
10.1059
Å
Cell c
9.6400
Å
α angle
121.62
°
β angle
105.71
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb6Sm
Tb
6.00 · 50.0%
Sm
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-56.8796
eV
Raw total energy
-56.8796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.8005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LaTb La3Tb4Sm

Computed at

2023-08-29 17:36:53.605519

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: agm006117775).

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 agm006117775
data_agm006117775
_cell_length_a     5.21624
_cell_length_b     10.10590
_cell_length_c     9.63996
_cell_angle_alpha  121.62139
_cell_angle_beta   105.71293
_cell_angle_gamma  89.97114
_cell_volume       410.29911
_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 0.83386 0.58456 0.66774 1.00000
  Tb2 Tb 0.83388 0.08318 0.66774 1.00000
  Tb3 Tb 0.49997 0.75103 1.00000 1.00000
  Tb4 Tb 0.50003 0.24897 0.00000 1.00000
  Tb5 Tb 0.16612 0.91682 0.33226 1.00000
  Tb6 Tb 0.16614 0.41544 0.33226 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66548 0.16548 0.33096 1.00000
  La2 La 0.33326 0.33326 0.66653 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66674 0.66674 0.33347 1.00000
  La5 La 0.33452 0.83452 0.66904 1.00000
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