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SmTm3Bi4

Alexandria ALEX

Alex-ID: agm013602441 · Space group: I4/mmm (#139)

Basic Information

Formula
SmTm3Bi4
Alex-ID
agm013602441
Elements
3
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
504.09
ų
Cell a
13.3934
Å
Cell b
13.3934
Å
Cell c
13.3934
Å
α angle
152.71
°
β angle
152.71
°
γ angle
38.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm3Bi4
Sm
2.00 · 12.5%
Tm
6.00 · 37.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8092
eV/atom
Corrected total energy
-80.2712
eV
Raw total energy
-80.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
2.8867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2209_spg139

Decomposition

SmTm2Bi3 TmBi

Computed at

2025-03-02 03:45:09

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: agm013602441).

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 agm013602441
data_agm013602441
_cell_length_a     13.39345
_cell_length_b     13.39345
_cell_length_c     13.39345
_cell_angle_alpha  152.71276
_cell_angle_beta   152.71276
_cell_angle_gamma  38.97334
_cell_volume       504.09125
_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
  Sm1 Sm 0.87397 0.87397 0.00000 1.00000
  Sm2 Sm 0.12603 0.12603 0.00000 1.00000
  Tm1 Tm 0.37610 0.37610 0.00000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Tm3 Tm 0.25000 0.75000 0.50000 1.00000
  Tm4 Tm 0.62390 0.62390 0.00000 1.00000
  Tm5 Tm 0.50000 0.00000 0.50000 1.00000
  Tm6 Tm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.87504 0.37504 0.50000 1.00000
  Bi2 Bi 0.37504 0.87504 0.50000 1.00000
  Bi3 Bi 0.74743 0.74743 0.00000 1.00000
  Bi4 Bi 0.25257 0.25257 0.00000 1.00000
  Bi5 Bi 0.62496 0.12496 0.50000 1.00000
  Bi6 Bi 0.12496 0.62496 0.50000 1.00000
  Bi7 Bi 0.50000 0.50000 0.00000 1.00000
  Bi8 Bi 0.00000 0.00000 0.00000 1.00000
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