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Ac2SmBi3

Alexandria ALEX

Alex-ID: agm017181335 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ac2SmBi3
Alex-ID
agm017181335
Elements
3
Sites
24
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
850.00
ų
Cell a
7.6371
Å
Cell b
7.6371
Å
Cell c
15.6115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SmBi3
Ac
8.00 · 33.3%
Sm
4.00 · 16.7%
Bi
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
-0.7609
eV/atom
Corrected total energy
-116.5956
eV
Raw total energy
-116.5956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
8.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4887_spg5

Decomposition

SmBi AcBi

Computed at

2024-09-25 04:56:35.740169

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: agm017181335).

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 agm017181335
data_agm017181335
_cell_length_a     7.63707
_cell_length_b     7.63707
_cell_length_c     15.61153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.01025
_cell_volume       850.00367
_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 0.11948 0.88052 0.73860 1.00000
  Ac2 Ac 0.61948 0.38052 0.76140 1.00000
  Ac3 Ac 0.13835 0.86165 0.42151 1.00000
  Ac4 Ac 0.63835 0.36165 0.07849 1.00000
  Ac5 Ac 0.36165 0.63835 0.92151 1.00000
  Ac6 Ac 0.86165 0.13835 0.57849 1.00000
  Ac7 Ac 0.38052 0.61948 0.23860 1.00000
  Ac8 Ac 0.88052 0.11948 0.26140 1.00000
  Sm1 Sm 0.11553 0.88447 0.09078 1.00000
  Sm2 Sm 0.61553 0.38447 0.40922 1.00000
  Sm3 Sm 0.38447 0.61553 0.59078 1.00000
  Sm4 Sm 0.88447 0.11553 0.90922 1.00000
  Bi1 Bi 0.38540 0.14878 0.57802 1.00000
  Bi2 Bi 0.88540 0.64878 0.92198 1.00000
  Bi3 Bi 0.35122 0.11460 0.92198 1.00000
  Bi4 Bi 0.85122 0.61460 0.57802 1.00000
  Bi5 Bi 0.38185 0.11815 0.25000 1.00000
  Bi6 Bi 0.88185 0.61815 0.25000 1.00000
  Bi7 Bi 0.11815 0.38185 0.75000 1.00000
  Bi8 Bi 0.61815 0.88185 0.75000 1.00000
  Bi9 Bi 0.14878 0.38540 0.42198 1.00000
  Bi10 Bi 0.64878 0.88540 0.07802 1.00000
  Bi11 Bi 0.11460 0.35122 0.07802 1.00000
  Bi12 Bi 0.61460 0.85122 0.42198 1.00000
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