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Yb2MnS4

Alexandria ALEX

Alex-ID: agm005253463 · Space group: Fd-3m (#227)

Basic Information

Formula
Yb2MnS4
Alex-ID
agm005253463
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
324.53
ų
Cell a
7.7136
Å
Cell b
7.7136
Å
Cell c
7.7136
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2MnS4
Yb
4.00 · 28.6%
Mn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-1.7123
eV/atom
Corrected total energy
-81.4346
eV
Raw total energy
-76.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2440
Total magnetisation
5.8134
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

MnS2 YbS

Computed at

2023-05-06 20:52:03.860698

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: agm005253463).

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 agm005253463
data_agm005253463
_cell_length_a     7.71357
_cell_length_b     7.71357
_cell_length_c     7.71357
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       324.52676
_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
  Yb1 Yb 0.12500 0.62500 0.62500 1.00000
  Yb2 Yb 0.62500 0.62500 0.12500 1.00000
  Yb3 Yb 0.62500 0.12500 0.62500 1.00000
  Yb4 Yb 0.62500 0.62500 0.62500 1.00000
  Mn1 Mn 0.25000 0.25000 0.25000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.37320 0.37320 0.88041 1.00000
  S2 S 0.36959 0.87680 0.87680 1.00000
  S3 S 0.87680 0.87680 0.87680 1.00000
  S4 S 0.87680 0.36959 0.87680 1.00000
  S5 S 0.37320 0.37320 0.37320 1.00000
  S6 S 0.37320 0.88041 0.37320 1.00000
  S7 S 0.87680 0.87680 0.36959 1.00000
  S8 S 0.88041 0.37320 0.37320 1.00000
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