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K2Mn2Co4Ge4O15

Alexandria ALEX

Alex-ID: agm010166844 · Space group: Imm2 (#44)

Basic Information

Formula
K2Mn2Co4Ge4O15
Alex-ID
agm010166844
Elements
5
Sites
27
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
415.04
ų
Cell a
9.7526
Å
Cell b
9.7526
Å
Cell c
9.7526
Å
α angle
147.55
°
β angle
122.34
°
γ angle
67.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn2Co4Ge4O15
K
2.00 · 7.4%
Mn
2.00 · 7.4%
Co
4.00 · 14.8%
Ge
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.9080
eV/atom
Corrected total energy
-193.3979
eV
Raw total energy
-172.0059
eV

Electronic Structure

Indirect band gap
1.4490
eV
Direct band gap
1.4542
eV
DOS at Fermi level
-0.0005
Total magnetisation
-2.0000
μB

Additional Information

Prototype ID

A2B2C4D4E15_2_spg44

Decomposition

K2CoGeO4 K2Co(GeO3)2 MnCoGeO4 Co2GeO4

Computed at

2025-01-19 22:20:10

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: agm010166844).

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 agm010166844
data_agm010166844
_cell_length_a     9.75258
_cell_length_b     9.75258
_cell_length_c     9.75258
_cell_angle_alpha  147.55448
_cell_angle_beta   122.33905
_cell_angle_gamma  67.73875
_cell_volume       415.03721
_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 0.11521 0.19347 0.07826 1.00000
  K2 K 0.88479 0.96304 0.07826 1.00000
  Mn1 Mn 0.65778 0.11920 0.77697 1.00000
  Mn2 Mn 0.34222 0.11920 0.46142 1.00000
  Co1 Co 0.49166 0.27755 0.15951 1.00000
  Co2 Co 0.11804 0.27755 0.78589 1.00000
  Co3 Co 0.88196 0.66785 0.15951 1.00000
  Co4 Co 0.50834 0.66785 0.78589 1.00000
  Ge1 Ge 0.17679 0.56920 0.74599 1.00000
  Ge2 Ge 0.82321 0.56920 0.39240 1.00000
  Ge3 Ge 0.69481 0.17894 0.48413 1.00000
  Ge4 Ge 0.30519 0.78932 0.48413 1.00000
  O1 O 0.00000 0.44521 0.44521 1.00000
  O2 O 0.17324 0.88494 0.05818 1.00000
  O3 O 0.82676 0.88494 0.71170 1.00000
  O4 O 0.71794 0.87757 0.15963 1.00000
  O5 O 0.28206 0.44168 0.15963 1.00000
  O6 O 0.41200 0.94469 0.53269 1.00000
  O7 O 0.58800 0.12069 0.53269 1.00000
  O8 O 0.17439 0.32439 0.66488 1.00000
  O9 O 0.65951 0.32439 0.15000 1.00000
  O10 O 0.82561 0.49050 0.15000 1.00000
  O11 O 0.34049 0.49050 0.66488 1.00000
  O12 O 0.41461 0.88741 0.78175 1.00000
  O13 O 0.89434 0.36713 0.78175 1.00000
  O14 O 0.10566 0.88741 0.47280 1.00000
  O15 O 0.58539 0.36713 0.47280 1.00000
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