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Ac6Ge2Sb3Cl

Alexandria ALEX

Alex-ID: agm004595613 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ge2Sb3Cl
Alex-ID
agm004595613
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
437.14
ų
Cell a
4.6817
Å
Cell b
9.3917
Å
Cell c
10.4807
Å
α angle
102.96
°
β angle
102.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ge2Sb3Cl
Ac
6.00 · 50.0%
Ge
2.00 · 16.7%
Sb
3.00 · 25.0%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-1.1727
eV/atom
Corrected total energy
-61.5784
eV
Raw total energy
-61.5784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
2.8205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Ac2GeCl2 Ac4Ge3 AcSb

Computed at

2022-06-27 01:48:12.245375

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: agm004595613).

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 agm004595613
data_agm004595613
_cell_length_a     4.68167
_cell_length_b     9.39174
_cell_length_c     10.48067
_cell_angle_alpha  102.95888
_cell_angle_beta   102.90576
_cell_angle_gamma  90.00000
_cell_volume       437.13535
_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 0.33021 0.90301 0.66041 1.00000
  Ac2 Ac 0.67078 0.57542 0.34155 1.00000
  Ac3 Ac 0.66979 0.09699 0.33959 1.00000
  Ac4 Ac 0.00642 0.25908 0.01284 1.00000
  Ac5 Ac 0.99358 0.74092 0.98716 1.00000
  Ac6 Ac 0.32922 0.42458 0.65845 1.00000
  Ge1 Ge 0.83595 0.67207 0.67191 1.00000
  Ge2 Ge 0.16405 0.32793 0.32809 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83868 0.16507 0.67737 1.00000
  Sb3 Sb 0.16132 0.83493 0.32263 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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