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ScMnSe3

Alexandria ALEX

Alex-ID: agm003733191 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
ScMnSe3
Alex-ID
agm003733191
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
225.80
ų
Cell a
6.6096
Å
Cell b
6.6099
Å
Cell c
7.0859
Å
α angle
62.19
°
β angle
62.17
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScMnSe3
Sc
2.00 · 20.0%
Mn
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.9930
eV/atom
Corrected total energy
-61.8762
eV
Raw total energy
-61.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
3.8196
Total magnetisation
8.0025
μB

Additional Information

Prototype ID

ABC3_6959_spg2

Decomposition

Sc2MnSe4 MnSe2

Computed at

2022-04-17 17:03:27.886942

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: agm003733191).

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 agm003733191
data_agm003733191
_cell_length_a     6.60958
_cell_length_b     6.60987
_cell_length_c     7.08589
_cell_angle_alpha  62.18872
_cell_angle_beta   62.16918
_cell_angle_gamma  59.98134
_cell_volume       225.80077
_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
  Sc1 Sc 0.34334 0.34337 0.96993 1.00000
  Sc2 Sc 0.65666 0.65662 0.03007 1.00000
  Mn1 Mn 0.84053 0.84073 0.47820 1.00000
  Mn2 Mn 0.15947 0.15927 0.52180 1.00000
  Se1 Se 0.76590 0.43153 0.74056 1.00000
  Se2 Se 0.06210 0.76570 0.74046 1.00000
  Se3 Se 0.43161 0.06193 0.74065 1.00000
  Se4 Se 0.23410 0.56847 0.25944 1.00000
  Se5 Se 0.93790 0.23430 0.25954 1.00000
  Se6 Se 0.56839 0.93807 0.25935 1.00000
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