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Mn2RuSe4

Alexandria ALEX

Alex-ID: agm096132220 · Space group: P2/m (#10)

Basic Information

Formula
Mn2RuSe4
Alex-ID
agm096132220
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
136.72
ų
Cell a
3.8225
Å
Cell b
5.5804
Å
Cell c
6.4107
Å
α angle
88.85
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2RuSe4
Mn
2.00 · 28.6%
Ru
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.3462
eV/atom
Corrected total energy
-44.0008
eV
Raw total energy
-44.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
3.5033
Total magnetisation
7.8185
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

RuSe2 MnSe

Computed at

2025-04-10 22:02:03

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: agm096132220).

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 agm096132220
data_agm096132220
_cell_length_a     3.82252
_cell_length_b     5.58039
_cell_length_c     6.41066
_cell_angle_alpha  88.84550
_cell_angle_beta   90.00030
_cell_angle_gamma  90.01816
_cell_volume       136.71895
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.49986 0.27544 0.83192 1.00000
  Se2 Se 0.00007 0.23988 0.33287 1.00000
  Se3 Se 0.99993 0.76012 0.66713 1.00000
  Se4 Se 0.50014 0.72456 0.16808 1.00000
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