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KEuMn4O12

Alexandria ALEX

Alex-ID: agm005281769 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KEuMn4O12
Alex-ID
agm005281769
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
222.35
ų
Cell a
5.4038
Å
Cell b
5.4038
Å
Cell c
7.6153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEuMn4O12
K
1.00 · 5.6%
Eu
1.00 · 5.6%
Mn
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3616
eV/atom
Formation energy
-1.5771
eV/atom
Corrected total energy
-135.9413
eV
Raw total energy
-120.7904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.3298
Total magnetisation
13.9996
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

KMn6O12 Eu2Mn2O7 KO4 KO12

Computed at

2023-05-07 17:08:04.572864

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: agm005281769).

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 agm005281769
data_agm005281769
_cell_length_a     5.40382
_cell_length_b     5.40382
_cell_length_c     7.61533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.87589
_cell_volume       222.35131
_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 0.99470 0.00530 0.00000 1.00000
  Eu1 Eu 0.50824 0.49176 0.50000 1.00000
  Mn1 Mn 0.00787 0.49559 0.75730 1.00000
  Mn2 Mn 0.00787 0.49559 0.24270 1.00000
  Mn3 Mn 0.50441 0.99213 0.24270 1.00000
  Mn4 Mn 0.50441 0.99213 0.75730 1.00000
  O1 O 0.74885 0.74930 0.72306 1.00000
  O2 O 0.25070 0.25115 0.72306 1.00000
  O3 O 0.25070 0.25115 0.27694 1.00000
  O4 O 0.74885 0.74930 0.27694 1.00000
  O5 O 0.26124 0.73876 0.70289 1.00000
  O6 O 0.72011 0.27989 0.76312 1.00000
  O7 O 0.72011 0.27989 0.23688 1.00000
  O8 O 0.26124 0.73876 0.29711 1.00000
  O9 O 0.04644 0.52526 0.00000 1.00000
  O10 O 0.96106 0.47274 0.50000 1.00000
  O11 O 0.47474 0.95356 0.00000 1.00000
  O12 O 0.52726 0.03894 0.50000 1.00000
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