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MnRuCSN

Alexandria ALEX

Alex-ID: agm002047321 · Space group: Cm (#8)

Basic Information

Formula
MnRuCSN
Alex-ID
agm002047321
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
62.06
ų
Cell a
3.1509
Å
Cell b
4.1699
Å
Cell c
5.1239
Å
α angle
94.96
°
β angle
90.00
°
γ angle
112.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRuCSN
Ru
1.00 · 20.0%
S
1.00 · 20.0%
Mn
1.00 · 20.0%
C
1.00 · 20.0%
N
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3875
eV/atom
Formation energy
-0.0972
eV/atom
Corrected total energy
-40.2352
eV
Raw total energy
-39.5717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
2.3456
Total magnetisation
1.9891
μB

Additional Information

Prototype ID

ABCDE_501_spg8

Decomposition

MnN RuS2 C Ru

Computed at

2021-10-10 14:26:40

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: agm002047321).

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 agm002047321
data_agm002047321
_cell_length_a     3.15090
_cell_length_b     4.16995
_cell_length_c     5.12394
_cell_angle_alpha  94.95931
_cell_angle_beta   90.00028
_cell_angle_gamma  112.19454
_cell_volume       62.06332
_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
  Ru1 Ru 0.42329 0.21566 0.55312 1.00000
  S1 S 0.73826 0.84573 0.32542 1.00000
  Mn1 Mn 0.87486 0.11900 0.96510 1.00000
  C1 C 0.24122 0.85173 0.81823 1.00000
  N1 N 0.06979 0.50882 0.76762 1.00000
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