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KMn(PO3)3

Alexandria ALEX

Alex-ID: agm018433976 · Space group: R3 (#146)

Basic Information

Formula
KMn(PO3)3
Alex-ID
agm018433976
Elements
4
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
229.58
ų
Cell a
6.5536
Å
Cell b
6.5536
Å
Cell c
6.5536
Å
α angle
107.73
°
β angle
107.73
°
γ angle
107.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn(PO3)3
K
1.00 · 7.1%
Mn
1.00 · 7.1%
P
3.00 · 21.4%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6533
eV/atom
Corrected total energy
-108.2708
eV
Raw total energy
-100.2694
eV

Electronic Structure

Indirect band gap
4.0838
eV
Direct band gap
4.2202
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC3D9_6_spg146

Decomposition

KMn(PO3)3

Computed at

2025-01-29 03:19:58

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: agm018433976).

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 agm018433976
data_agm018433976
_cell_length_a     6.55356
_cell_length_b     6.55356
_cell_length_c     6.55356
_cell_angle_alpha  107.72996
_cell_angle_beta   107.72996
_cell_angle_gamma  107.72996
_cell_volume       229.58269
_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 0.49468 0.49468 0.49468 1.00000
  Mn1 Mn 0.00221 0.00221 0.00221 1.00000
  P1 P 0.89584 0.03484 0.47918 1.00000
  P2 P 0.47918 0.89584 0.03484 1.00000
  P3 P 0.03484 0.47918 0.89584 1.00000
  O1 O 0.10277 0.37397 0.06486 1.00000
  O2 O 0.37397 0.06486 0.10277 1.00000
  O3 O 0.06486 0.10277 0.37397 1.00000
  O4 O 0.87681 0.27472 0.62420 1.00000
  O5 O 0.62420 0.87681 0.27472 1.00000
  O6 O 0.27472 0.62420 0.87681 1.00000
  O7 O 0.93052 0.90366 0.62867 1.00000
  O8 O 0.62867 0.93052 0.90366 1.00000
  O9 O 0.90366 0.62867 0.93052 1.00000
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