Navigation

HEAS Data Platform · Materials Science Database

La2Tb4Sm7

Alexandria ALEX

Alex-ID: agm005640126 · Space group: P-31m (#162)

Basic Information

Formula
La2Tb4Sm7
Alex-ID
agm005640126
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
443.68
ų
Cell a
6.2001
Å
Cell b
6.2001
Å
Cell c
13.3274
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb4Sm7
La
2.00 · 15.4%
Tb
4.00 · 30.8%
Sm
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
0.1720
eV/atom
Corrected total energy
-59.2125
eV
Raw total energy
-59.2125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

La3Sm5 Tb2Sm Sm

Computed at

2023-06-16 13:35:31.978115

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: agm005640126).

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 agm005640126
data_agm005640126
_cell_length_a     6.20009
_cell_length_b     6.20010
_cell_length_c     13.32738
_cell_angle_alpha  89.99994
_cell_angle_beta   90.00025
_cell_angle_gamma  119.99995
_cell_volume       443.68229
_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 0.00000 1.00000
  La2 La 0.33333 0.66667 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.60636 1.00000
  Tb2 Tb 1.00000 1.00000 0.39364 1.00000
  Tb3 Tb 0.66667 0.33333 0.50000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Sm1 Sm 1.00000 0.63424 0.77842 1.00000
  Sm2 Sm 0.00000 0.36576 0.22158 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.63424 1.00000 0.77842 1.00000
  Sm5 Sm 0.36576 0.00000 0.22158 1.00000
  Sm6 Sm 0.63424 0.63424 0.22158 1.00000
  Sm7 Sm 0.36576 0.36576 0.77842 1.00000
Get direct link