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K2SrMnO4

Alexandria ALEX

Alex-ID: agm004765263 · Space group: Fddd (#70)

Basic Information

Formula
K2SrMnO4
Alex-ID
agm004765263
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
460.32
ų
Cell a
6.2128
Å
Cell b
6.9131
Å
Cell c
12.3927
Å
α angle
83.53
°
β angle
75.48
°
γ angle
63.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SrMnO4
K
4.00 · 25.0%
Sr
2.00 · 12.5%
Mn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3971
eV/atom
Formation energy
-1.7691
eV/atom
Corrected total energy
-94.0989
eV
Raw total energy
-85.1188
eV

Electronic Structure

Indirect band gap
0.4880
eV
Direct band gap
0.4880
eV
DOS at Fermi level
-0.0225
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

K3MnO4 KMnO2 SrO

Computed at

2022-07-18 21:24:27.397677

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: agm004765263).

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 agm004765263
data_agm004765263
_cell_length_a     6.21282
_cell_length_b     6.91310
_cell_length_c     12.39267
_cell_angle_alpha  83.53267
_cell_angle_beta   75.48313
_cell_angle_gamma  63.29793
_cell_volume       460.31891
_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 0.20717 1.00000 0.58567 1.00000
  K2 K 0.79283 0.00000 0.41433 1.00000
  K3 K 0.54283 0.50000 0.91433 1.00000
  K4 K 0.95717 0.50000 0.08567 1.00000
  Sr1 Sr 0.75000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36477 0.81654 0.06525 1.00000
  O2 O 0.24657 0.18346 0.93475 1.00000
  O3 O 0.81869 0.81654 0.93475 1.00000
  O4 O 0.56998 0.18346 0.06525 1.00000
  O5 O 0.38523 0.68346 0.43475 1.00000
  O6 O 0.50343 0.31654 0.56525 1.00000
  O7 O 0.93131 0.68346 0.56525 1.00000
  O8 O 0.18002 0.31654 0.43475 1.00000
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