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Ac4CuS7

Alexandria ALEX

Alex-ID: agm003666484 · Space group: C2/m (#12)

Basic Information

Formula
Ac4CuS7
Alex-ID
agm003666484
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.62
ų
Cell a
4.9036
Å
Cell b
8.8076
Å
Cell c
8.2477
Å
α angle
79.33
°
β angle
72.71
°
γ angle
73.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CuS7
Ac
4.00 · 33.3%
Cu
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.1970
eV/atom
Corrected total energy
-75.8502
eV
Raw total energy
-71.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_98_spg12

Decomposition

AcCuS2 Ac2S3 AcS2

Computed at

2022-04-27 21:43:11.145600

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: agm003666484).

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 agm003666484
data_agm003666484
_cell_length_a     4.90355
_cell_length_b     8.80765
_cell_length_c     8.24771
_cell_angle_alpha  79.32674
_cell_angle_beta   72.70645
_cell_angle_gamma  73.83712
_cell_volume       324.61770
_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 0.58642 0.21353 0.61363 1.00000
  Ac2 Ac 0.41358 0.78647 0.38637 1.00000
  Ac3 Ac 0.72131 0.67336 0.88402 1.00000
  Ac4 Ac 0.27869 0.32664 0.11598 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.78656 0.86215 0.56472 1.00000
  S2 S 0.21344 0.13785 0.43528 1.00000
  S3 S 0.06751 0.74602 0.11896 1.00000
  S4 S 0.93249 0.25398 0.88104 1.00000
  S5 S 0.36199 0.54655 0.72948 1.00000
  S6 S 0.50000 0.00000 0.00000 1.00000
  S7 S 0.63801 0.45345 0.27052 1.00000
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