Navigation

HEAS Data Platform · Materials Science Database

Tb5SmIn6

Alexandria ALEX

Alex-ID: agm006115995 · Space group: Cmmm (#65)

Basic Information

Formula
Tb5SmIn6
Alex-ID
agm006115995
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
324.93
ų
Cell a
5.3572
Å
Cell b
7.5449
Å
Cell c
8.4733
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmIn6
Tb
5.00 · 41.7%
Sm
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4634
eV/atom
Corrected total energy
-50.0633
eV
Raw total energy
-50.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
5.6077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Tb5SmIn6

Computed at

2023-08-28 21:14:23.068838

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: agm006115995).

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 agm006115995
data_agm006115995
_cell_length_a     5.35721
_cell_length_b     7.54492
_cell_length_c     8.47331
_cell_angle_alpha  89.99980
_cell_angle_beta   71.57140
_cell_angle_gamma  89.99937
_cell_volume       324.92578
_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 0.66543 0.50000 0.66914 1.00000
  Tb2 Tb 0.33298 0.00000 0.33404 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.66702 1.00000 0.66596 1.00000
  Tb5 Tb 0.33457 0.50000 0.33086 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.83209 0.74788 0.33584 1.00000
  In2 In 0.83208 0.25212 0.33584 1.00000
  In3 In 0.50000 0.25153 1.00000 1.00000
  In4 In 0.50000 0.74847 0.00000 1.00000
  In5 In 0.16792 0.74788 0.66416 1.00000
  In6 In 0.16791 0.25212 0.66416 1.00000
Get direct link