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AcSm2Bi3

Alexandria ALEX

Alex-ID: agm031839593 · Space group: I4/mmm (#139)

Basic Information

Formula
AcSm2Bi3
Alex-ID
agm031839593
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
217.06
ų
Cell a
10.4295
Å
Cell b
10.4295
Å
Cell c
10.4295
Å
α angle
154.04
°
β angle
154.04
°
γ angle
37.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm2Bi3
Ac
1.00 · 16.7%
Sm
2.00 · 33.3%
Bi
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.9142
eV/atom
Corrected total energy
-30.6836
eV
Raw total energy
-30.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
1.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

SmBi AcBi

Computed at

2025-04-13 17:37:23

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: agm031839593).

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 agm031839593
data_agm031839593
_cell_length_a     10.42949
_cell_length_b     10.42949
_cell_length_c     10.42948
_cell_angle_alpha  154.04090
_cell_angle_beta   154.04090
_cell_angle_gamma  37.04015
_cell_volume       217.06321
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.16688 0.16688 0.00000 1.00000
  Sm2 Sm 0.83312 0.83312 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.32882 0.32882 0.00000 1.00000
  Bi3 Bi 0.67118 0.67118 0.00000 1.00000
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