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La2Tb4Sm

Alexandria ALEX

Alex-ID: agm024079162 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb4Sm
Alex-ID
agm024079162
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.02
ų
Cell a
6.2637
Å
Cell b
6.2637
Å
Cell c
8.1257
Å
α angle
82.58
°
β angle
97.42
°
γ angle
131.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb4Sm
La
2.00 · 28.6%
Tb
4.00 · 57.1%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-32.9064
eV
Raw total energy
-32.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2566_spg12

Decomposition

Tb5Sm La3Tb4Sm Tb2Sm

Computed at

2025-06-23 17:35:59

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: agm024079162).

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 agm024079162
data_agm024079162
_cell_length_a     6.26367
_cell_length_b     6.26367
_cell_length_c     8.12569
_cell_angle_alpha  82.57517
_cell_angle_beta   97.42483
_cell_angle_gamma  131.59264
_cell_volume       236.02019
_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 0.42859 0.57141 0.78361 1.00000
  La2 La 0.57141 0.42859 0.21639 1.00000
  Tb1 Tb 0.28634 0.71366 0.35600 1.00000
  Tb2 Tb 0.71366 0.28634 0.64400 1.00000
  Tb3 Tb 0.85576 0.14424 0.06953 1.00000
  Tb4 Tb 0.14424 0.85576 0.93047 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
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