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Y(MnS2)2

Alexandria ALEX

Alex-ID: agm005284968 · Space group: Imma (#74)

Basic Information

Formula
Y(MnS2)2
Alex-ID
agm005284968
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
295.53
ų
Cell a
7.4887
Å
Cell b
7.4887
Å
Cell c
7.2121
Å
α angle
61.21
°
β angle
61.21
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(MnS2)2
Y
2.00 · 14.3%
Mn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-102.4417
eV
Raw total energy
-97.1340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0958
eV
DOS at Fermi level
2.0636
Total magnetisation
17.9000
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Mn2S3 MnS Y2S3

Computed at

2023-05-06 20:54:30.459117

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: agm005284968).

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 agm005284968
data_agm005284968
_cell_length_a     7.48870
_cell_length_b     7.48870
_cell_length_c     7.21214
_cell_angle_alpha  61.21130
_cell_angle_beta   61.21130
_cell_angle_gamma  62.05038
_cell_volume       295.52928
_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 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  S1 S 0.28480 0.69827 0.25845 1.00000
  S2 S 0.24223 0.24223 0.74644 1.00000
  S3 S 0.69827 0.28480 0.25845 1.00000
  S4 S 0.75790 0.75790 0.73079 1.00000
  S5 S 0.30173 0.71520 0.74155 1.00000
  S6 S 0.75777 0.75777 0.25356 1.00000
  S7 S 0.24210 0.24210 0.26921 1.00000
  S8 S 0.71520 0.30173 0.74155 1.00000
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