Navigation

HEAS Data Platform · Materials Science Database

MnSi(AgSe2)2

Alexandria ALEX

Alex-ID: agm005249768 · Space group: Pmn2_1 (#31)

Basic Information

Formula
MnSi(AgSe2)2
Alex-ID
agm005249768
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
404.20
ų
Cell a
6.8735
Å
Cell b
7.3327
Å
Cell c
8.0196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi(AgSe2)2
Mn
2.00 · 12.5%
Si
2.00 · 12.5%
Ag
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-73.4952
eV
Raw total energy
-73.4952
eV

Electronic Structure

Indirect band gap
0.6146
eV
Direct band gap
0.6146
eV
DOS at Fermi level
-0.0495
Total magnetisation
9.9990
μB

Additional Information

Prototype ID

ABC2D4_663_spg31

Decomposition

MnSe2 SiSe2 Ag

Computed at

2023-05-07 10:51:19.126033

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: agm005249768).

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 agm005249768
data_agm005249768
_cell_length_a     6.87352
_cell_length_b     7.33268
_cell_length_c     8.01959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.19770
_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 0.49580 0.35518 0.00000 1.00000
  Mn2 Mn 0.99580 0.64482 0.50000 1.00000
  Si1 Si 0.00136 0.66901 0.00000 1.00000
  Si2 Si 0.50136 0.33099 0.50000 1.00000
  Ag1 Ag 0.52166 0.82062 0.25767 1.00000
  Ag2 Ag 0.02166 0.17938 0.24233 1.00000
  Ag3 Ag 0.02166 0.17938 0.75767 1.00000
  Ag4 Ag 0.52166 0.82062 0.74233 1.00000
  Se1 Se 0.86602 0.38190 0.00000 1.00000
  Se2 Se 0.36602 0.61810 0.50000 1.00000
  Se3 Se 0.90425 0.82809 0.23667 1.00000
  Se4 Se 0.40425 0.17191 0.26333 1.00000
  Se5 Se 0.40425 0.17191 0.73667 1.00000
  Se6 Se 0.90425 0.82809 0.76333 1.00000
  Se7 Se 0.33750 0.66335 0.00000 1.00000
  Se8 Se 0.83750 0.33665 0.50000 1.00000
Get direct link