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K2MnCrSe4

Alexandria ALEX

Alex-ID: agm017271958 · Space group: Fddd (#70)

Basic Information

Formula
K2MnCrSe4
Alex-ID
agm017271958
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
463.05
ų
Cell a
7.4748
Å
Cell b
7.4748
Å
Cell c
12.2309
Å
α angle
85.06
°
β angle
94.94
°
γ angle
44.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnCrSe4
K
4.00 · 25.0%
Mn
2.00 · 12.5%
Cr
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.7655
eV/atom
Corrected total energy
-82.1674
eV
Raw total energy
-82.1674
eV

Electronic Structure

Indirect band gap
0.1319
eV
Direct band gap
0.1440
eV
DOS at Fermi level
5.9836
Total magnetisation
9.7578
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

K2MnSe2 K2Mn(CrSe3)2

Computed at

2025-03-29 07:41:41

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: agm017271958).

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 agm017271958
data_agm017271958
_cell_length_a     7.47482
_cell_length_b     7.47482
_cell_length_c     12.23092
_cell_angle_alpha  85.06279
_cell_angle_beta   94.93721
_cell_angle_gamma  44.11604
_cell_volume       463.04774
_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 0.05593 0.69396 0.61045 1.00000
  K2 K 0.69396 0.05593 0.88955 1.00000
  K3 K 0.94407 0.30604 0.38955 1.00000
  K4 K 0.30604 0.94407 0.11045 1.00000
  Mn1 Mn 0.62469 0.62469 0.75000 1.00000
  Mn2 Mn 0.37531 0.37531 0.25000 1.00000
  Cr1 Cr 0.12465 0.12465 0.75000 1.00000
  Cr2 Cr 0.87535 0.87535 0.25000 1.00000
  Se1 Se 0.68550 0.26472 0.13756 1.00000
  Se2 Se 0.59838 0.95288 0.36250 1.00000
  Se3 Se 0.26472 0.68550 0.36244 1.00000
  Se4 Se 0.95288 0.59838 0.13750 1.00000
  Se5 Se 0.31450 0.73528 0.86244 1.00000
  Se6 Se 0.40162 0.04712 0.63750 1.00000
  Se7 Se 0.73528 0.31450 0.63756 1.00000
  Se8 Se 0.04712 0.40162 0.86250 1.00000
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