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MgMn3(CrSe2)8

Alexandria ALEX

Alex-ID: agm021001055 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
MgMn3(CrSe2)8
Alex-ID
agm021001055
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
611.86
ų
Cell a
13.0980
Å
Cell b
13.0980
Å
Cell c
13.0980
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn3(CrSe2)8
Mg
1.00 · 3.6%
Mn
3.00 · 10.7%
Cr
8.00 · 28.6%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.5737
eV/atom
Corrected total energy
-178.0030
eV
Raw total energy
-178.0030
eV

Electronic Structure

Indirect band gap
0.5000
eV
Direct band gap
0.5365
eV
DOS at Fermi level
-0.3834
Total magnetisation
39.0003
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Mn(CrSe2)2 Cr2Se3 MgSe

Computed at

2024-10-27 03:44:19.909667

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: agm021001055).

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 agm021001055
data_agm021001055
_cell_length_a     13.09802
_cell_length_b     13.09802
_cell_length_c     13.09802
_cell_angle_alpha  33.56597
_cell_angle_beta   33.56597
_cell_angle_gamma  33.56597
_cell_volume       611.86346
_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
  Mg1 Mg 0.56265 0.56265 0.56265 1.00000
  Mn1 Mn 0.06242 0.06242 0.06242 1.00000
  Mn2 Mn 0.93750 0.93750 0.93750 1.00000
  Mn3 Mn 0.43746 0.43746 0.43746 1.00000
  Cr1 Cr 0.24969 0.24969 0.24969 1.00000
  Cr2 Cr 0.75014 0.75014 0.75014 1.00000
  Cr3 Cr 0.00013 0.49904 0.00013 1.00000
  Cr4 Cr 0.50022 0.00045 0.50022 1.00000
  Cr5 Cr 0.00013 0.00013 0.49904 1.00000
  Cr6 Cr 0.50022 0.50022 0.00045 1.00000
  Cr7 Cr 0.49904 0.00013 0.00013 1.00000
  Cr8 Cr 0.00045 0.50022 0.50022 1.00000
  Se1 Se 0.63197 0.63197 0.63197 1.00000
  Se2 Se 0.12976 0.12976 0.12976 1.00000
  Se3 Se 0.35540 0.90688 0.35540 1.00000
  Se4 Se 0.85959 0.40144 0.85959 1.00000
  Se5 Se 0.35540 0.35540 0.90688 1.00000
  Se6 Se 0.85959 0.85959 0.40144 1.00000
  Se7 Se 0.90688 0.35540 0.35540 1.00000
  Se8 Se 0.40144 0.85959 0.85959 1.00000
  Se9 Se 0.86957 0.86957 0.86957 1.00000
  Se10 Se 0.36977 0.36977 0.36977 1.00000
  Se11 Se 0.14111 0.59790 0.14111 1.00000
  Se12 Se 0.64087 0.09873 0.64087 1.00000
  Se13 Se 0.14111 0.14111 0.59790 1.00000
  Se14 Se 0.64087 0.64087 0.09873 1.00000
  Se15 Se 0.59790 0.14111 0.14111 1.00000
  Se16 Se 0.09873 0.64087 0.64087 1.00000
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