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MnRuSe4

Alexandria ALEX

Alex-ID: agm005756817 · Space group: I-4m2 (#119)

Basic Information

Formula
MnRuSe4
Alex-ID
agm005756817
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
142.09
ų
Cell a
4.8260
Å
Cell b
4.8260
Å
Cell c
6.9903
Å
α angle
110.19
°
β angle
110.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRuSe4
Mn
1.00 · 16.7%
Ru
1.00 · 16.7%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3385
eV/atom
Formation energy
-0.1061
eV/atom
Corrected total energy
-33.0445
eV
Raw total energy
-33.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
5.4085
Total magnetisation
2.1206
μB

Additional Information

Prototype ID

ABC4_15_spg119

Decomposition

MnSe2 RuSe2

Computed at

2023-07-30 10:54:25.860698

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: agm005756817).

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 agm005756817
data_agm005756817
_cell_length_a     4.82599
_cell_length_b     4.82599
_cell_length_c     6.99025
_cell_angle_alpha  110.19385
_cell_angle_beta   110.19342
_cell_angle_gamma  90.00001
_cell_volume       142.08613
_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 0.50001 0.50001 0.00000 1.00000
  Ru1 Ru 0.74999 0.24999 0.50000 1.00000
  Se1 Se 0.54491 0.04488 0.08975 1.00000
  Se2 Se 0.69847 0.69849 0.39699 1.00000
  Se3 Se 0.95513 0.45516 0.91025 1.00000
  Se4 Se 0.30150 0.30148 0.60301 1.00000
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