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Tb2Sm2Bi5

Alexandria ALEX

Alex-ID: agm010052949 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Sm2Bi5
Alex-ID
agm010052949
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.05
ų
Cell a
10.3944
Å
Cell b
10.3944
Å
Cell c
6.4505
Å
α angle
90.99
°
β angle
90.99
°
γ angle
25.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2Bi5
Tb
2.00 · 22.2%
Sm
2.00 · 22.2%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.7077
eV/atom
Corrected total energy
-44.4857
eV
Raw total energy
-44.4856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1873_spg12

Decomposition

TbSm3Bi4 Tb3SmBi4 Bi

Computed at

2024-04-06 15:02:49

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: agm010052949).

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 agm010052949
data_agm010052949
_cell_length_a     10.39445
_cell_length_b     10.39445
_cell_length_c     6.45047
_cell_angle_alpha  90.98892
_cell_angle_beta   90.98892
_cell_angle_gamma  25.50517
_cell_volume       300.04916
_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 0.80351 0.80351 0.75857 1.00000
  Tb2 Tb 0.19649 0.19649 0.24143 1.00000
  Sm1 Sm 0.41509 0.41509 0.24218 1.00000
  Sm2 Sm 0.58491 0.58491 0.75782 1.00000
  Bi1 Bi 0.58434 0.58434 0.26918 1.00000
  Bi2 Bi 0.41566 0.41566 0.73082 1.00000
  Bi3 Bi 0.80406 0.80406 0.25642 1.00000
  Bi4 Bi 0.19594 0.19594 0.74358 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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