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Tb2Sm4Sn5

Alexandria ALEX

Alex-ID: agm012753285 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Tb2Sm4Sn5
Alex-ID
agm012753285
Elements
3
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
645.95
ų
Cell a
11.8380
Å
Cell b
11.8380
Å
Cell c
11.8380
Å
α angle
147.74
°
β angle
132.66
°
γ angle
58.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Sn5
Tb
4.00 · 18.2%
Sm
8.00 · 36.4%
Sn
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.7441
eV/atom
Corrected total energy
-112.7160
eV
Raw total energy
-112.7160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
15.7242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_660_spg72

Decomposition

Tb3(SmSn2)2 Sm5Sn4 SmSn

Computed at

2024-11-27 18:47:47.640993

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: agm012753285).

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 agm012753285
data_agm012753285
_cell_length_a     11.83805
_cell_length_b     11.83805
_cell_length_c     11.83805
_cell_angle_alpha  147.73845
_cell_angle_beta   132.66112
_cell_angle_gamma  58.44740
_cell_volume       645.94732
_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 0.19793 0.94793 0.75000 1.00000
  Tb2 Tb 0.80207 0.55207 0.75000 1.00000
  Tb3 Tb 0.80207 0.05207 0.25000 1.00000
  Tb4 Tb 0.19793 0.44793 0.25000 1.00000
  Sm1 Sm 0.71298 0.94255 0.77043 1.00000
  Sm2 Sm 0.28702 0.05745 0.22957 1.00000
  Sm3 Sm 0.82788 0.55745 0.27043 1.00000
  Sm4 Sm 0.17212 0.44255 0.72957 1.00000
  Sm5 Sm 0.52742 0.64078 0.88664 1.00000
  Sm6 Sm 0.47258 0.35922 0.11336 1.00000
  Sm7 Sm 0.24586 0.85922 0.38664 1.00000
  Sm8 Sm 0.75414 0.14078 0.61336 1.00000
  Sn1 Sn 0.50000 0.25000 0.75000 1.00000
  Sn2 Sn 0.50000 0.75000 0.25000 1.00000
  Sn3 Sn 0.17490 0.57835 0.59656 1.00000
  Sn4 Sn 0.82510 0.42165 0.40344 1.00000
  Sn5 Sn 0.01821 0.92165 0.09656 1.00000
  Sn6 Sn 0.98179 0.07835 0.90344 1.00000
  Sn7 Sn 0.49334 0.79404 0.69930 1.00000
  Sn8 Sn 0.50666 0.20596 0.30070 1.00000
  Sn9 Sn 0.09475 0.29404 0.80070 1.00000
  Sn10 Sn 0.90525 0.70596 0.19930 1.00000
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