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Y2MgMn2S2O5

Alexandria ALEX

Alex-ID: agm005240381 · Space group: Cm (#8)

Basic Information

Formula
Y2MgMn2S2O5
Alex-ID
agm005240381
Elements
5
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.87
ų
Cell a
3.8846
Å
Cell b
3.8846
Å
Cell c
11.5720
Å
α angle
81.59
°
β angle
81.59
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MgMn2S2O5
Y
2.00 · 16.7%
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
S
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.3047
eV/atom
Formation energy
-2.4327
eV/atom
Corrected total energy
-95.0985
eV
Raw total energy
-86.8984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.4766
Total magnetisation
8.1255
μB

Additional Information

Prototype ID

AB2C2D2E5_7_spg8

Decomposition

MnO MnS2 MgO Y2O3

Computed at

2023-05-05 07:37:59.078713

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: agm005240381).

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 agm005240381
data_agm005240381
_cell_length_a     3.88457
_cell_length_b     3.88457
_cell_length_c     11.57203
_cell_angle_alpha  81.58694
_cell_angle_beta   81.58694
_cell_angle_gamma  89.54166
_cell_volume       170.86633
_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 0.73828 0.73828 0.65270 1.00000
  Y2 Y 0.38939 0.38939 0.30671 1.00000
  Mg1 Mg 0.17824 0.17824 0.81076 1.00000
  Mn1 Mn 0.95823 0.95823 0.15350 1.00000
  Mn2 Mn 0.69039 0.69039 0.92338 1.00000
  S1 S 0.85621 0.85621 0.38346 1.00000
  S2 S 0.27911 0.27911 0.56106 1.00000
  O1 O 0.01300 0.01300 0.98833 1.00000
  O2 O 0.94188 0.44357 0.18204 1.00000
  O3 O 0.68317 0.17556 0.78681 1.00000
  O4 O 0.44357 0.94188 0.18204 1.00000
  O5 O 0.17556 0.68317 0.78681 1.00000
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