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La4Tb2Sm

Alexandria ALEX

Alex-ID: agm044776307 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Tb2Sm
Alex-ID
agm044776307
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.48
ų
Cell a
20.7437
Å
Cell b
20.7437
Å
Cell c
20.7437
Å
α angle
10.25
°
β angle
10.25
°
γ angle
10.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Sm
La
4.00 · 57.1%
Tb
2.00 · 28.6%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-33.3954
eV
Raw total energy
-33.3954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

La3Tb4Sm La5Sm

Computed at

2025-04-22 18:59:39

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: agm044776307).

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 agm044776307
data_agm044776307
_cell_length_a     20.74370
_cell_length_b     20.74370
_cell_length_c     20.74370
_cell_angle_alpha  10.25116
_cell_angle_beta   10.25116
_cell_angle_gamma  10.25116
_cell_volume       245.47542
_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 0.85739 0.85739 0.85739 1.00000
  La2 La 0.71440 0.71440 0.71440 1.00000
  La3 La 0.28560 0.28560 0.28560 1.00000
  La4 La 0.14261 0.14261 0.14261 1.00000
  Tb1 Tb 0.57213 0.57213 0.57213 1.00000
  Tb2 Tb 0.42787 0.42787 0.42787 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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