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Sm4TcBi

Alexandria ALEX

Alex-ID: agm003755502 · Space group: C2/c (#15)

Basic Information

Formula
Sm4TcBi
Alex-ID
agm003755502
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
366.31
ų
Cell a
6.3535
Å
Cell b
8.8612
Å
Cell c
8.2425
Å
α angle
114.23
°
β angle
102.01
°
γ angle
109.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TcBi
Sm
8.00 · 66.7%
Tc
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-70.3184
eV
Raw total energy
-70.3184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
11.2120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

SmTc2 Sm5Bi3 Sm

Computed at

2022-04-19 06:12:13.704147

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: agm003755502).

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 agm003755502
data_agm003755502
_cell_length_a     6.35354
_cell_length_b     8.86117
_cell_length_c     8.24249
_cell_angle_alpha  114.23189
_cell_angle_beta   102.01398
_cell_angle_gamma  109.25508
_cell_volume       366.31287
_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 0.06165 0.20562 0.85810 1.00000
  Sm2 Sm 0.78539 0.72345 0.66468 1.00000
  Sm3 Sm 0.29645 0.65248 0.85810 1.00000
  Sm4 Sm 0.37929 0.94123 0.66468 1.00000
  Sm5 Sm 0.62071 0.05877 0.33532 1.00000
  Sm6 Sm 0.70355 0.34752 0.14190 1.00000
  Sm7 Sm 0.21461 0.27655 0.33532 1.00000
  Sm8 Sm 0.93835 0.79438 0.14190 1.00000
  Tc1 Tc 0.25102 0.00102 0.00204 1.00000
  Tc2 Tc 0.74898 0.99898 0.99796 1.00000
  Bi1 Bi 0.37708 0.62708 0.25415 1.00000
  Bi2 Bi 0.62292 0.37292 0.74585 1.00000
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