Navigation

HEAS Data Platform · Materials Science Database

KMn2(AsO4)2

Alexandria ALEX

Alex-ID: agm010912897 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
KMn2(AsO4)2
Alex-ID
agm010912897
Elements
4
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
438.36
ų
Cell a
10.0534
Å
Cell b
10.0534
Å
Cell c
9.5059
Å
α angle
64.80
°
β angle
115.20
°
γ angle
149.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2(AsO4)2
K
2.00 · 7.7%
Mn
4.00 · 15.4%
As
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.9400
eV/atom
Corrected total energy
-187.2519
eV
Raw total energy
-169.2919
eV

Electronic Structure

Indirect band gap
0.4408
eV
Direct band gap
0.4408
eV
DOS at Fermi level
0.4111
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C2D8_28_spg15

Decomposition

K2Mn2As2O9 Mn2AsO5 K2MnAs2O7 Mn(AsO3)2

Computed at

2025-01-24 18:23:42

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: agm010912897).

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 agm010912897
data_agm010912897
_cell_length_a     10.05342
_cell_length_b     10.05342
_cell_length_c     9.50595
_cell_angle_alpha  64.79695
_cell_angle_beta   115.20305
_cell_angle_gamma  149.43746
_cell_volume       438.35928
_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 0.07797 0.34853 0.95402 1.00000
  K2 K 0.65147 0.92203 0.45402 1.00000
  Mn1 Mn 0.94249 0.86153 0.30362 1.00000
  Mn2 Mn 0.13847 0.05751 0.80362 1.00000
  Mn3 Mn 0.49309 0.09406 0.66446 1.00000
  Mn4 Mn 0.90594 0.50691 0.16446 1.00000
  As1 As 0.31779 0.30568 0.44581 1.00000
  As2 As 0.05277 0.59393 0.48661 1.00000
  As3 As 0.40607 0.94723 0.98661 1.00000
  As4 As 0.69432 0.68221 0.94581 1.00000
  O1 O 0.25897 0.07095 0.47754 1.00000
  O2 O 0.92664 0.64827 0.31579 1.00000
  O3 O 0.35173 0.07336 0.81579 1.00000
  O4 O 0.92905 0.74103 0.97754 1.00000
  O5 O 0.74614 0.78689 0.09034 1.00000
  O6 O 0.56337 0.99311 0.89916 1.00000
  O7 O 0.00689 0.43663 0.39916 1.00000
  O8 O 0.21311 0.25386 0.59034 1.00000
  O9 O 0.88970 0.43346 0.64004 1.00000
  O10 O 0.08798 0.18131 0.27798 1.00000
  O11 O 0.81869 0.91202 0.77798 1.00000
  O12 O 0.56654 0.11030 0.14004 1.00000
  O13 O 0.12342 0.61796 0.04267 1.00000
  O14 O 0.37637 0.36598 0.92509 1.00000
  O15 O 0.63402 0.62363 0.42509 1.00000
  O16 O 0.38204 0.87658 0.54267 1.00000
Get direct link