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Ac8Sn3GeBr4

Alexandria ALEX

Alex-ID: agm048924367 · Space group: Pm-3m (#221)

Basic Information

Formula
Ac8Sn3GeBr4
Alex-ID
agm048924367
Elements
4
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
519.01
ų
Cell a
8.0364
Å
Cell b
8.0364
Å
Cell c
8.0364
Å
α angle
89.93
°
β angle
89.93
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Sn3GeBr4
Ac
8.00 · 50.0%
Sn
3.00 · 18.8%
Ge
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.9716
eV/atom
Corrected total energy
-71.7307
eV
Raw total energy
-71.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.6999
Total magnetisation
0.0216
μB

Additional Information

Prototype ID

AB3C4D8_110_spg221

Decomposition

Ac5Sn3 Ac3GeBr3 Ac2GeBr2 AcBr3

Computed at

2024-11-09 21:00:52.967395

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: agm048924367).

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 agm048924367
data_agm048924367
_cell_length_a     8.03635
_cell_length_b     8.03635
_cell_length_c     8.03635
_cell_angle_alpha  89.92803
_cell_angle_beta   89.92803
_cell_angle_gamma  89.92803
_cell_volume       519.01015
_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 0.74675 0.25298 0.25298 1.00000
  Ac2 Ac 0.74705 0.74705 0.74705 1.00000
  Ac3 Ac 0.74702 0.74702 0.25325 1.00000
  Ac4 Ac 0.25298 0.74675 0.25298 1.00000
  Ac5 Ac 0.74702 0.25325 0.74702 1.00000
  Ac6 Ac 0.25298 0.25298 0.74675 1.00000
  Ac7 Ac 0.25295 0.25295 0.25295 1.00000
  Ac8 Ac 0.25325 0.74702 0.74702 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Br4 Br 0.50000 0.00000 0.50000 1.00000
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