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Mo2RuSN4

Alexandria ALEX

Alex-ID: agm035545331 · Space group: P2_1/m (#11)

Basic Information

Formula
Mo2RuSN4
Alex-ID
agm035545331
Elements
4
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
327.47
ų
Cell a
6.1964
Å
Cell b
5.6919
Å
Cell c
9.3277
Å
α angle
90.01
°
β angle
90.01
°
γ angle
95.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2RuSN4
Mo
4.00 · 25.0%
Ru
2.00 · 12.5%
S
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3928
eV/atom
Formation energy
-0.1986
eV/atom
Corrected total energy
-136.9280
eV
Raw total energy
-135.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0775
eV
DOS at Fermi level
4.2142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1510_spg11

Decomposition

MoN2 RuS2 Ru

Computed at

2024-10-15 00:29:52.994033

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: agm035545331).

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 agm035545331
data_agm035545331
_cell_length_a     6.19642
_cell_length_b     5.69188
_cell_length_c     9.32772
_cell_angle_alpha  90.01269
_cell_angle_beta   90.00720
_cell_angle_gamma  95.48639
_cell_volume       327.47497
_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
  Mo1 Mo 0.05096 0.71297 0.57736 1.00000
  Mo2 Mo 0.94903 0.28707 0.07734 1.00000
  Mo3 Mo 0.94904 0.28703 0.42264 1.00000
  Mo4 Mo 0.05097 0.71293 0.92266 1.00000
  Ru1 Ru 0.72103 0.56527 0.75000 1.00000
  Ru2 Ru 0.27897 0.43473 0.25000 1.00000
  S1 S 0.50592 0.84859 0.75001 1.00000
  S2 S 0.49408 0.15141 0.24999 1.00000
  N1 N 0.19808 0.53673 0.06458 1.00000
  N2 N 0.80195 0.46330 0.56458 1.00000
  N3 N 0.80192 0.46327 0.93542 1.00000
  N4 N 0.19805 0.53670 0.43542 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.24025 0.73503 0.75002 1.00000
  N8 N 0.75975 0.26497 0.24998 1.00000
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