Navigation

HEAS Data Platform · Materials Science Database

Tb3Sm(YSb3)2

Alexandria ALEX

Alex-ID: agm046252566 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Sm(YSb3)2
Alex-ID
agm046252566
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.14
ų
Cell a
7.6436
Å
Cell b
7.6436
Å
Cell c
7.6339
Å
α angle
80.41
°
β angle
99.59
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sm(YSb3)2
Tb
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.1571
eV/atom
Corrected total energy
-70.1662
eV
Raw total energy
-70.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3170
eV
DOS at Fermi level
2.1672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbSm3Sb4 Tb3YSb4 TbY3Sb4

Computed at

2025-01-07 04:52:38

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: agm046252566).

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 agm046252566
data_agm046252566
_cell_length_a     7.64364
_cell_length_b     7.64364
_cell_length_c     7.63386
_cell_angle_alpha  80.40652
_cell_angle_beta   99.59348
_cell_angle_gamma  59.99389
_cell_volume       364.14162
_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
  Tb1 Tb 0.16547 0.16547 0.00000 1.00000
  Tb2 Tb 0.83453 0.83453 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33293 0.33293 0.50000 1.00000
  Y2 Y 0.66707 0.66707 0.50000 1.00000
  Sb1 Sb 0.42001 0.91610 0.75151 1.00000
  Sb2 Sb 0.25282 0.74718 0.24972 1.00000
  Sb3 Sb 0.57999 0.08390 0.24849 1.00000
  Sb4 Sb 0.08390 0.57999 0.75151 1.00000
  Sb5 Sb 0.74718 0.25282 0.75028 1.00000
  Sb6 Sb 0.91610 0.42001 0.24849 1.00000
Get direct link