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Ac10(SnBi)3

Alexandria ALEX

Alex-ID: agm005669335 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac10(SnBi)3
Alex-ID
agm005669335
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
622.30
ų
Cell a
7.2176
Å
Cell b
9.9779
Å
Cell c
9.9779
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac10(SnBi)3
Ac
10.00 · 62.5%
Sn
3.00 · 18.8%
Bi
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.6658
eV/atom
Corrected total energy
-75.3891
eV
Raw total energy
-75.3891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Ac5Sn3 Ac AcBi

Computed at

2023-06-19 15:13:58.172510

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: agm005669335).

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 agm005669335
data_agm005669335
_cell_length_a     7.21755
_cell_length_b     9.97793
_cell_length_c     9.97793
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.30241
_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 0.24760 0.66667 0.33333 1.00000
  Ac2 Ac 0.24760 0.33333 0.66667 1.00000
  Ac3 Ac 0.75240 0.33333 0.66667 1.00000
  Ac4 Ac 0.75240 0.66667 0.33333 1.00000
  Ac5 Ac 0.50000 1.00000 0.75479 1.00000
  Ac6 Ac 0.50000 0.75479 0.00000 1.00000
  Ac7 Ac 0.50000 0.24521 0.24521 1.00000
  Ac8 Ac 0.00000 0.00000 0.24517 1.00000
  Ac9 Ac 0.00000 0.24517 1.00000 1.00000
  Ac10 Ac 0.00000 0.75483 0.75483 1.00000
  Sn1 Sn 0.00000 1.00000 0.60856 1.00000
  Sn2 Sn 0.00000 0.60856 0.00000 1.00000
  Sn3 Sn 0.00000 0.39144 0.39144 1.00000
  Bi1 Bi 0.50000 0.00000 0.39028 1.00000
  Bi2 Bi 0.50000 0.39028 1.00000 1.00000
  Bi3 Bi 0.50000 0.60972 0.60972 1.00000
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