Navigation

HEAS Data Platform · Materials Science Database

Ac2YCuS5

Alexandria ALEX

Alex-ID: agm005152352 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac2YCuS5
Alex-ID
agm005152352
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
423.91
ų
Cell a
4.0715
Å
Cell b
8.6817
Å
Cell c
12.3366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2YCuS5
Ac
4.00 · 22.2%
Y
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2129
eV/atom
Corrected total energy
-118.7859
eV
Raw total energy
-112.1513
eV

Electronic Structure

Indirect band gap
0.0471
eV
Direct band gap
0.1526
eV
DOS at Fermi level
0.8194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ac2YCuS5

Computed at

2023-01-19 13:53:31.102914

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: agm005152352).

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 agm005152352
data_agm005152352
_cell_length_a     4.07148
_cell_length_b     8.68175
_cell_length_c     12.33656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.56126
_cell_volume       423.90940
_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 0.88121 0.76242 0.84259 1.00000
  Ac2 Ac 0.11786 0.23572 0.69520 1.00000
  Ac3 Ac 0.11879 0.23758 0.34259 1.00000
  Ac4 Ac 0.88214 0.76428 0.19520 1.00000
  Y1 Y 0.81987 0.63974 0.52354 1.00000
  Y2 Y 0.18013 0.36026 0.02354 1.00000
  Cu1 Cu 0.55289 0.10577 0.92718 1.00000
  Cu2 Cu 0.44711 0.89423 0.42718 1.00000
  S1 S 0.34342 0.68685 0.01898 1.00000
  S2 S 0.68974 0.37947 0.86855 1.00000
  S3 S 0.49609 0.99217 0.75696 1.00000
  S4 S 0.30263 0.60525 0.67747 1.00000
  S5 S 0.97854 0.95707 0.51350 1.00000
  S6 S 0.65658 0.31315 0.51898 1.00000
  S7 S 0.31026 0.62053 0.36855 1.00000
  S8 S 0.50391 0.00783 0.25696 1.00000
  S9 S 0.69737 0.39475 0.17747 1.00000
  S10 S 0.02146 0.04293 0.01350 1.00000
Get direct link