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AcGeS4

Alexandria ALEX

Alex-ID: agm003733281 · Space group: Cmcm (#63)

Basic Information

Formula
AcGeS4
Alex-ID
agm003733281
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.39
ų
Cell a
6.0056
Å
Cell b
7.8160
Å
Cell c
9.5405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGeS4
Ac
2.00 · 16.7%
Ge
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-1.3680
eV/atom
Corrected total energy
-66.8869
eV
Raw total energy
-61.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
10.3278
Total magnetisation
0.7136
μB

Additional Information

Prototype ID

ABC4_1246_spg11

Decomposition

AcS2 GeS2

Computed at

2022-04-19 04:41:08.487316

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: agm003733281).

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 agm003733281
data_agm003733281
_cell_length_a     6.00561
_cell_length_b     7.81603
_cell_length_c     9.54055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.52796
_cell_volume       340.39307
_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 0.99715 0.64189 0.75000 1.00000
  Ac2 Ac 0.00285 0.35811 0.25000 1.00000
  Ge1 Ge 0.99696 0.13261 0.75000 1.00000
  Ge2 Ge 0.00304 0.86739 0.25000 1.00000
  S1 S 0.60566 0.76880 0.75000 1.00000
  S2 S 0.39434 0.23120 0.25000 1.00000
  S3 S 0.38887 0.16031 0.75000 1.00000
  S4 S 0.61113 0.83969 0.25000 1.00000
  S5 S 0.00334 0.68390 0.07041 1.00000
  S6 S 0.99666 0.31610 0.57041 1.00000
  S7 S 0.00334 0.68390 0.42959 1.00000
  S8 S 0.99666 0.31610 0.92959 1.00000
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