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KMn4CrSe8

Alexandria ALEX

Alex-ID: agm060745705 · Space group: Cm (#8)

Basic Information

Formula
KMn4CrSe8
Alex-ID
agm060745705
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
310.28
ų
Cell a
9.6776
Å
Cell b
9.6776
Å
Cell c
9.0688
Å
α angle
75.21
°
β angle
104.79
°
γ angle
157.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn4CrSe8
K
1.00 · 7.1%
Mn
4.00 · 28.6%
Cr
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.5699
eV/atom
Corrected total energy
-83.3072
eV
Raw total energy
-83.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
5.5228
Total magnetisation
18.6110
μB

Additional Information

Prototype ID

ABC4D8_637_spg8

Decomposition

K(MnSe2)4 K3(Mn5Se8)4 Mn(CrSe2)2 KMnCrSe3

Computed at

2024-12-28 02:40:38

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: agm060745705).

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 agm060745705
data_agm060745705
_cell_length_a     9.67759
_cell_length_b     9.67759
_cell_length_c     9.06883
_cell_angle_alpha  75.21478
_cell_angle_beta   104.78522
_cell_angle_gamma  157.76922
_cell_volume       310.28300
_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
  K1 K 0.99594 0.00406 0.00153 1.00000
  Mn1 Mn 0.79068 0.20932 0.15876 1.00000
  Mn2 Mn 0.20118 0.79882 0.84213 1.00000
  Mn3 Mn 0.84012 0.15988 0.51841 1.00000
  Mn4 Mn 0.49731 0.50269 0.49697 1.00000
  Cr1 Cr 0.15691 0.84309 0.48335 1.00000
  Se1 Se 0.58393 0.41607 0.32928 1.00000
  Se2 Se 0.41402 0.58598 0.67417 1.00000
  Se3 Se 0.25919 0.74081 0.34700 1.00000
  Se4 Se 0.73580 0.26420 0.65449 1.00000
  Se5 Se 0.92535 0.07465 0.33693 1.00000
  Se6 Se 0.07080 0.92920 0.65498 1.00000
  Se7 Se 0.66165 0.33835 0.99305 1.00000
  Se8 Se 0.33089 0.66911 0.00897 1.00000
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