Navigation

HEAS Data Platform · Materials Science Database

LaTb2(SmSb2)3

Alexandria ALEX

Alex-ID: agm032617469 · Space group: C2/m (#12)

Basic Information

Formula
LaTb2(SmSb2)3
Alex-ID
agm032617469
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.28
ų
Cell a
9.9987
Å
Cell b
9.9987
Å
Cell c
8.9536
Å
α angle
77.09
°
β angle
102.91
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2(SmSb2)3
La
1.00 · 8.3%
Tb
2.00 · 16.7%
Sm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.1778
eV/atom
Corrected total energy
-67.2300
eV
Raw total energy
-67.2300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
1.5978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

TbSm3Sb4 Tb3SmSb4 LaSb

Computed at

2025-01-21 20:29:45

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: agm032617469).

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 agm032617469
data_agm032617469
_cell_length_a     9.99867
_cell_length_b     9.99867
_cell_length_c     8.95357
_cell_angle_alpha  77.09227
_cell_angle_beta   102.90773
_cell_angle_gamma  154.12218
_cell_volume       380.27728
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.16630 0.83370 0.33254 1.00000
  Tb2 Tb 0.83370 0.16630 0.66746 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83292 0.16708 0.16611 1.00000
  Sm3 Sm 0.16708 0.83292 0.83389 1.00000
  Sb1 Sb 0.33013 0.66987 0.41815 1.00000
  Sb2 Sb 0.33320 0.66680 0.91380 1.00000
  Sb3 Sb 0.66987 0.33013 0.58185 1.00000
  Sb4 Sb 0.99928 0.00072 0.75491 1.00000
  Sb5 Sb 0.00072 0.99928 0.24509 1.00000
  Sb6 Sb 0.66680 0.33320 0.08620 1.00000
Get direct link