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Ac8Ge4Br3

Alexandria ALEX

Alex-ID: agm005698384 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac8Ge4Br3
Alex-ID
agm005698384
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.25
ų
Cell a
9.1651
Å
Cell b
9.1099
Å
Cell c
9.1099
Å
α angle
90.44
°
β angle
120.03
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ge4Br3
Ac
8.00 · 53.3%
Ge
4.00 · 26.7%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.9538
eV/atom
Corrected total energy
-70.6626
eV
Raw total energy
-70.6626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Ac2GeBr Ac4Ge3 Ac

Computed at

2023-06-29 18:17:46.341414

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: agm005698384).

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 agm005698384
data_agm005698384
_cell_length_a     9.16512
_cell_length_b     9.10989
_cell_length_c     9.10989
_cell_angle_alpha  90.43732
_cell_angle_beta   120.02998
_cell_angle_gamma  120.02997
_cell_volume       535.25419
_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 0.48449 0.23212 0.23212 1.00000
  Ac2 Ac 1.00000 0.75548 0.24452 1.00000
  Ac3 Ac 0.98604 0.24324 0.24324 1.00000
  Ac4 Ac 0.50000 0.75963 0.24037 1.00000
  Ac5 Ac 0.50000 0.24037 0.75963 1.00000
  Ac6 Ac 0.01396 0.75676 0.75676 1.00000
  Ac7 Ac 0.00000 0.24452 0.75548 1.00000
  Ac8 Ac 0.51551 0.76788 0.76788 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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