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Dy4MnS7

Alexandria ALEX

Alex-ID: agm003209397 · Space group: Cm (#8)

Basic Information

Formula
Dy4MnS7
Alex-ID
agm003209397
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
264.25
ų
Cell a
6.5545
Å
Cell b
6.5545
Å
Cell c
11.4652
Å
α angle
75.40
°
β angle
75.40
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4MnS7
Dy
4.00 · 33.3%
Mn
1.00 · 8.3%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-2.1840
eV/atom
Corrected total energy
-82.6843
eV
Raw total energy
-78.0401
eV

Electronic Structure

Indirect band gap
0.3540
eV
Direct band gap
0.4827
eV
DOS at Fermi level
0.0489
Total magnetisation
5.0008
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

MnS Dy2S3

Computed at

2021-12-04 16:10:20.568219

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: agm003209397).

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 agm003209397
data_agm003209397
_cell_length_a     6.55455
_cell_length_b     6.55455
_cell_length_c     11.46521
_cell_angle_alpha  75.40046
_cell_angle_beta   75.40046
_cell_angle_gamma  33.78786
_cell_volume       264.25190
_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
  Dy1 Dy 0.68903 0.68903 0.21101 1.00000
  Dy2 Dy 0.30387 0.30387 0.80492 1.00000
  Dy3 Dy 0.99634 0.99634 0.00660 1.00000
  Dy4 Dy 0.11603 0.11603 0.56618 1.00000
  Mn1 Mn 0.88591 0.88591 0.42194 1.00000
  S1 S 0.74665 0.74665 0.63956 1.00000
  S2 S 0.27155 0.27155 0.35285 1.00000
  S3 S 0.33517 0.33517 0.05309 1.00000
  S4 S 0.65716 0.65716 0.94937 1.00000
  S5 S 0.03287 0.03287 0.22508 1.00000
  S6 S 0.96144 0.96144 0.78399 1.00000
  S7 S 0.50398 0.50398 0.48540 1.00000
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