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AcY4S5

Alexandria ALEX

Alex-ID: agm006126804 · Space group: Immm (#71)

Basic Information

Formula
AcY4S5
Alex-ID
agm006126804
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.16
ų
Cell a
3.9678
Å
Cell b
5.6969
Å
Cell c
10.6320
Å
α angle
105.54
°
β angle
100.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY4S5
Ac
1.00 · 10.0%
Y
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-2.2865
eV/atom
Corrected total energy
-73.4627
eV
Raw total energy
-70.1454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

YS AcS

Computed at

2023-10-18 05:47:33

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: agm006126804).

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 agm006126804
data_agm006126804
_cell_length_a     3.96781
_cell_length_b     5.69692
_cell_length_c     10.63196
_cell_angle_alpha  105.54023
_cell_angle_beta   100.75433
_cell_angle_gamma  89.99999
_cell_volume       227.15781
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.39927 0.39927 0.79854 1.00000
  Y2 Y 0.79549 0.79549 0.59098 1.00000
  Y3 Y 0.20451 0.20451 0.40902 1.00000
  Y4 Y 0.60073 0.60073 0.20146 1.00000
  S1 S 0.61043 0.11043 0.22086 1.00000
  S2 S 0.80147 0.30147 0.60294 1.00000
  S3 S 0.19853 0.69853 0.39706 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.38957 0.88957 0.77914 1.00000
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