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La3Tb6CeSm2

Alexandria ALEX

Alex-ID: agm013116239 · Space group: P-31m (#162)

Basic Information

Formula
La3Tb6CeSm2
Alex-ID
agm013116239
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
399.64
ų
Cell a
6.3002
Å
Cell b
6.3002
Å
Cell c
11.6262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb6CeSm2
La
3.00 · 25.0%
Tb
6.00 · 50.0%
Ce
1.00 · 8.3%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-57.7494
eV
Raw total energy
-57.7494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5605
Total magnetisation
0.9906
μB

Additional Information

Prototype ID

AB2C3D6_565_spg2

Decomposition

La3Tb4Sm Tb2Sm Ce

Computed at

2025-01-18 10:27:20

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: agm013116239).

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 agm013116239
data_agm013116239
_cell_length_a     6.30016
_cell_length_b     6.30016
_cell_length_c     11.62620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       399.64261
_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 0.66667 0.33333 0.50000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.32964 0.00000 0.24615 1.00000
  Tb2 Tb 0.32964 0.32964 0.75385 1.00000
  Tb3 Tb 0.67036 0.00000 0.75385 1.00000
  Tb4 Tb 0.00000 0.32964 0.24615 1.00000
  Tb5 Tb 0.67036 0.67036 0.24615 1.00000
  Tb6 Tb 0.00000 0.67036 0.75385 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33333 0.66667 0.00000 1.00000
  Sm2 Sm 0.66667 0.33333 0.00000 1.00000
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