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K9Mn2Se7

Alexandria ALEX

Alex-ID: agm007990834 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
K9Mn2Se7
Alex-ID
agm007990834
Elements
3
Sites
72
Space group
P2_13 (#198)
Crystal system
cubic
Volume
2,353.10
ų
Cell a
13.3009
Å
Cell b
13.3009
Å
Cell c
13.3009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9Mn2Se7
K
36.00 · 50.0%
Mn
8.00 · 11.1%
Se
28.00 · 38.9%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.9921
eV/atom
Corrected total energy
-282.2043
eV
Raw total energy
-282.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.6446
Total magnetisation
36.0000
μB

Additional Information

Prototype ID

A2B7C9_0_spg205

Decomposition

K3MnSe3 K6MnSe4

Computed at

2024-09-26 12:25:29.416443

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: agm007990834).

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 agm007990834
data_agm007990834
_cell_length_a     13.30087
_cell_length_b     13.30087
_cell_length_c     13.30087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2353.09927
_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 0.08248 0.54906 0.25410 1.00000
  K2 K 0.41752 0.45094 0.75410 1.00000
  K3 K 0.91752 0.04906 0.24590 1.00000
  K4 K 0.25410 0.08248 0.54906 1.00000
  K5 K 0.58248 0.95094 0.74590 1.00000
  K6 K 0.75410 0.41752 0.45094 1.00000
  K7 K 0.24590 0.91752 0.04906 1.00000
  K8 K 0.74590 0.58248 0.95094 1.00000
  K9 K 0.54906 0.25410 0.08248 1.00000
  K10 K 0.04906 0.24590 0.91752 1.00000
  K11 K 0.95094 0.74590 0.58248 1.00000
  K12 K 0.45094 0.75410 0.41752 1.00000
  K13 K 0.49064 0.49064 0.49064 1.00000
  K14 K 0.00936 0.50936 0.99064 1.00000
  K15 K 0.50936 0.99064 0.00936 1.00000
  K16 K 0.99064 0.00936 0.50936 1.00000
  K17 K 0.04208 0.28890 0.42454 1.00000
  K18 K 0.45792 0.71110 0.92454 1.00000
  K19 K 0.95792 0.78890 0.07546 1.00000
  K20 K 0.42454 0.04208 0.28890 1.00000
  K21 K 0.54208 0.21110 0.57546 1.00000
  K22 K 0.92454 0.45792 0.71110 1.00000
  K23 K 0.07546 0.95792 0.78890 1.00000
  K24 K 0.57546 0.54208 0.21110 1.00000
  K25 K 0.28890 0.42454 0.04208 1.00000
  K26 K 0.78890 0.07546 0.95792 1.00000
  K27 K 0.21110 0.57546 0.54208 1.00000
  K28 K 0.71110 0.92454 0.45792 1.00000
  K29 K 0.66455 0.66455 0.66455 1.00000
  K30 K 0.83545 0.33545 0.16455 1.00000
  K31 K 0.33545 0.16455 0.83545 1.00000
  K32 K 0.16455 0.83545 0.33545 1.00000
  K33 K 0.30642 0.30642 0.30642 1.00000
  K34 K 0.19358 0.69358 0.80642 1.00000
  K35 K 0.69358 0.80642 0.19358 1.00000
  K36 K 0.80642 0.19358 0.69358 1.00000
  Mn1 Mn 0.14660 0.14660 0.14660 1.00000
  Mn2 Mn 0.35340 0.85340 0.64660 1.00000
  Mn3 Mn 0.85340 0.64660 0.35340 1.00000
  Mn4 Mn 0.64660 0.35340 0.85340 1.00000
  Mn5 Mn 0.82238 0.82238 0.82238 1.00000
  Mn6 Mn 0.67762 0.17762 0.32238 1.00000
  Mn7 Mn 0.17762 0.32238 0.67762 1.00000
  Mn8 Mn 0.32238 0.67762 0.17762 1.00000
  Se1 Se 0.08209 0.32005 0.16251 1.00000
  Se2 Se 0.41791 0.67995 0.66251 1.00000
  Se3 Se 0.91791 0.82005 0.33749 1.00000
  Se4 Se 0.16251 0.08209 0.32005 1.00000
  Se5 Se 0.58209 0.17995 0.83749 1.00000
  Se6 Se 0.66251 0.41791 0.67995 1.00000
  Se7 Se 0.33749 0.91791 0.82005 1.00000
  Se8 Se 0.83749 0.58209 0.17995 1.00000
  Se9 Se 0.32005 0.16251 0.08209 1.00000
  Se10 Se 0.82005 0.33749 0.91791 1.00000
  Se11 Se 0.17995 0.83749 0.58209 1.00000
  Se12 Se 0.67995 0.66251 0.41791 1.00000
  Se13 Se 0.03555 0.03555 0.03555 1.00000
  Se14 Se 0.46445 0.96445 0.53555 1.00000
  Se15 Se 0.96445 0.53555 0.46445 1.00000
  Se16 Se 0.53555 0.46445 0.96445 1.00000
  Se17 Se 0.05964 0.18498 0.67429 1.00000
  Se18 Se 0.44036 0.81502 0.17429 1.00000
  Se19 Se 0.94036 0.68498 0.82571 1.00000
  Se20 Se 0.67429 0.05964 0.18498 1.00000
  Se21 Se 0.55964 0.31502 0.32571 1.00000
  Se22 Se 0.17429 0.44036 0.81502 1.00000
  Se23 Se 0.82571 0.94036 0.68498 1.00000
  Se24 Se 0.32571 0.55964 0.31502 1.00000
  Se25 Se 0.18498 0.67429 0.05964 1.00000
  Se26 Se 0.68498 0.82571 0.94036 1.00000
  Se27 Se 0.31502 0.32571 0.55964 1.00000
  Se28 Se 0.81502 0.17429 0.44036 1.00000
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