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Y2Cr3(AsS3)4

Alexandria ALEX

Alex-ID: agm009358569 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Cr3(AsS3)4
Alex-ID
agm009358569
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.08
ų
Cell a
9.8471
Å
Cell b
9.8471
Å
Cell c
14.1737
Å
α angle
56.32
°
β angle
56.32
°
γ angle
21.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Cr3(AsS3)4
Y
2.00 · 9.5%
Cr
3.00 · 14.3%
As
4.00 · 19.0%
S
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-1.0731
eV/atom
Corrected total energy
-132.4579
eV
Raw total energy
-124.4964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
4.5398
Total magnetisation
9.4713
μB

Additional Information

Prototype ID

A2B3C4D12_22_spg12

Decomposition

Y2S3 CrS2 As AsS

Computed at

2024-06-27 19:56:09.188860

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: agm009358569).

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 agm009358569
data_agm009358569
_cell_length_a     9.84710
_cell_length_b     9.84710
_cell_length_c     14.17371
_cell_angle_alpha  56.31913
_cell_angle_beta   56.31913
_cell_angle_gamma  21.35064
_cell_volume       413.07828
_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
  Y1 Y 0.23658 0.23658 0.85939 1.00000
  Y2 Y 0.76342 0.76342 0.14061 1.00000
  Cr1 Cr 0.19830 0.19830 0.62890 1.00000
  Cr2 Cr 0.80170 0.80170 0.37110 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  As1 As 0.07751 0.07751 0.46029 1.00000
  As2 As 0.92249 0.92249 0.53971 1.00000
  As3 As 0.45241 0.45241 0.82497 1.00000
  As4 As 0.54759 0.54759 0.17503 1.00000
  S1 S 0.05031 0.05031 0.80206 1.00000
  S2 S 0.94969 0.94969 0.19794 1.00000
  S3 S 0.59655 0.59655 0.98064 1.00000
  S4 S 0.40345 0.40345 0.01936 1.00000
  S5 S 0.82935 0.82935 0.89875 1.00000
  S6 S 0.17065 0.17065 0.10125 1.00000
  S7 S 0.40833 0.40833 0.65508 1.00000
  S8 S 0.59167 0.59167 0.34492 1.00000
  S9 S 0.26572 0.26572 0.28725 1.00000
  S10 S 0.73428 0.73428 0.71275 1.00000
  S11 S 0.33166 0.33166 0.45227 1.00000
  S12 S 0.66834 0.66834 0.54773 1.00000
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