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Y2Mn3(BiS3)4

Alexandria ALEX

Alex-ID: agm009359063 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Mn3(BiS3)4
Alex-ID
agm009359063
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.63
ų
Cell a
10.2365
Å
Cell b
10.2365
Å
Cell c
14.9032
Å
α angle
54.34
°
β angle
54.34
°
γ angle
22.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Mn3(BiS3)4
Y
2.00 · 9.5%
Mn
3.00 · 14.3%
Bi
4.00 · 19.0%
S
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.1700
eV/atom
Corrected total energy
-130.0574
eV
Raw total energy
-122.0959
eV

Electronic Structure

Indirect band gap
0.3762
eV
Direct band gap
0.4267
eV
DOS at Fermi level
0.0174
Total magnetisation
15.0040
μB

Additional Information

Prototype ID

A2B3C4D12_22_spg12

Decomposition

Mn2S3 Bi2S3 Y2S3 Bi

Computed at

2024-05-05 18:57:40.622149

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: agm009359063).

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 agm009359063
data_agm009359063
_cell_length_a     10.23653
_cell_length_b     10.23653
_cell_length_c     14.90320
_cell_angle_alpha  54.33886
_cell_angle_beta   54.33886
_cell_angle_gamma  21.99835
_cell_volume       470.62654
_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 0.24087 0.24087 0.86330 1.00000
  Y2 Y 0.75913 0.75913 0.13670 1.00000
  Mn1 Mn 0.19808 0.19808 0.62892 1.00000
  Mn2 Mn 0.80192 0.80192 0.37108 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.10478 0.10478 0.46042 1.00000
  Bi2 Bi 0.89522 0.89522 0.53958 1.00000
  Bi3 Bi 0.45537 0.45537 0.81569 1.00000
  Bi4 Bi 0.54463 0.54463 0.18431 1.00000
  S1 S 0.05642 0.05642 0.80352 1.00000
  S2 S 0.94358 0.94358 0.19648 1.00000
  S3 S 0.60708 0.60708 0.96956 1.00000
  S4 S 0.39292 0.39292 0.03044 1.00000
  S5 S 0.82314 0.82314 0.90170 1.00000
  S6 S 0.17686 0.17686 0.09830 1.00000
  S7 S 0.41092 0.41092 0.65358 1.00000
  S8 S 0.58908 0.58908 0.34642 1.00000
  S9 S 0.25860 0.25860 0.28692 1.00000
  S10 S 0.74140 0.74140 0.71308 1.00000
  S11 S 0.33936 0.33936 0.45228 1.00000
  S12 S 0.66064 0.66064 0.54772 1.00000
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