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SmTm2Bi3

Alexandria ALEX

Alex-ID: agm034381668 · Space group: C2/m (#12)

Basic Information

Formula
SmTm2Bi3
Alex-ID
agm034381668
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.32
ų
Cell a
9.9998
Å
Cell b
9.9998
Å
Cell c
8.9527
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm2Bi3
Sm
2.00 · 16.7%
Tm
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.8261
eV/atom
Corrected total energy
-60.5322
eV
Raw total energy
-60.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
1.7521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

SmTm2Bi3

Computed at

2024-12-04 13:27:22

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: agm034381668).

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 agm034381668
data_agm034381668
_cell_length_a     9.99978
_cell_length_b     9.99978
_cell_length_c     8.95273
_cell_angle_alpha  77.08097
_cell_angle_beta   102.91903
_cell_angle_gamma  154.12121
_cell_volume       380.32175
_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 0.16592 0.83408 0.83277 1.00000
  Sm2 Sm 0.83408 0.16592 0.16723 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16812 0.83188 0.33396 1.00000
  Tm3 Tm 0.83188 0.16812 0.66604 1.00000
  Tm4 Tm 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.66605 0.33395 0.57688 1.00000
  Bi2 Bi 0.33517 0.66483 0.91169 1.00000
  Bi3 Bi 0.33395 0.66605 0.42312 1.00000
  Bi4 Bi 0.00286 0.99714 0.25167 1.00000
  Bi5 Bi 0.99714 0.00286 0.74833 1.00000
  Bi6 Bi 0.66483 0.33517 0.08831 1.00000
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