KMn3H6(SeO7)2

Alexandria ALEX

Alex-ID: agm006298616 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

KMn3H6(SeO7)2

Alex-ID

agm006298616

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

285.37

Å³

Cell a

7.4483

Cell b

7.4483

Cell c

7.4483

α angle

58.98

β angle

58.98

γ angle

58.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KMn3H6(SeO7)2

1.00 · 3.8%

3.00 · 11.5%

6.00 · 23.1%

2.00 · 7.7%

14.00 · 53.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.5758

eV/atom

Corrected total energy

-165.4160

Raw total energy

-150.5414

Electronic Structure

Indirect band gap

0.8214

Direct band gap

0.8853

DOS at Fermi level

-0.1550

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

AB2C3D6E14_2_spg166

Decomposition

KMn3H6(SeO7)2

Computed at

2024-09-26 07:29:18.927334

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: agm006298616).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006298616
data_agm006298616
_cell_length_a     7.44835
_cell_length_b     7.44835
_cell_length_c     7.44835
_cell_angle_alpha  58.97673
_cell_angle_beta   58.97673
_cell_angle_gamma  58.97673
_cell_volume       285.36882
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.27870 0.68813 0.68813 1.00000
  H2 H 0.72130 0.31187 0.31187 1.00000
  H3 H 0.31187 0.31187 0.72130 1.00000
  H4 H 0.68813 0.27870 0.68813 1.00000
  H5 H 0.31187 0.72130 0.31187 1.00000
  H6 H 0.68813 0.68813 0.27870 1.00000
  Se1 Se 0.31334 0.31334 0.31334 1.00000
  Se2 Se 0.68666 0.68666 0.68666 1.00000
  O1 O 0.73176 0.73176 0.11513 1.00000
  O2 O 0.84185 0.47037 0.84185 1.00000
  O3 O 0.11513 0.73176 0.73176 1.00000
  O4 O 0.15815 0.15815 0.52963 1.00000
  O5 O 0.26824 0.26824 0.88487 1.00000
  O6 O 0.88487 0.26824 0.26824 1.00000
  O7 O 0.59521 0.59521 0.59521 1.00000
  O8 O 0.52963 0.15815 0.15815 1.00000
  O9 O 0.26824 0.88487 0.26824 1.00000
  O10 O 0.73176 0.11513 0.73176 1.00000
  O11 O 0.40479 0.40479 0.40479 1.00000
  O12 O 0.15815 0.52963 0.15815 1.00000
  O13 O 0.47037 0.84185 0.84185 1.00000
  O14 O 0.84185 0.84185 0.47037 1.00000

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