K2Mn2As2O9

Alexandria ALEX

Alex-ID: agm009078136 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

K2Mn2As2O9

Alex-ID

agm009078136

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

937.61

Å³

Cell a

5.8308

Cell b

8.8074

Cell c

18.2575

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Mn2As2O9

8.00 · 13.3%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9861

eV/atom

Corrected total energy

-417.0335

Raw total energy

-378.3043

Electronic Structure

Indirect band gap

0.5764

Direct band gap

0.5764

DOS at Fermi level

-0.2118

Total magnetisation

32.0000

μB

Additional Information

Prototype ID

A2B2C2D9_2_spg62

Decomposition

K2Mn2As2O9

Computed at

2024-09-13 12:51:36.431678

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: agm009078136).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009078136
data_agm009078136
_cell_length_a     5.83082
_cell_length_b     8.80745
_cell_length_c     18.25752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       937.60827
_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 0.25000 0.43590 0.75929 1.00000
  K2 K 0.75000 0.56410 0.24071 1.00000
  K3 K 0.75000 0.06410 0.25929 1.00000
  K4 K 0.25000 0.41091 0.36341 1.00000
  K5 K 0.75000 0.08909 0.86341 1.00000
  K6 K 0.25000 0.91091 0.13659 1.00000
  K7 K 0.75000 0.58909 0.63659 1.00000
  K8 K 0.25000 0.93590 0.74071 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.78603 0.94349 1.00000
  Mn3 Mn 0.75000 0.21397 0.05651 1.00000
  Mn4 Mn 0.75000 0.71397 0.44349 1.00000
  Mn5 Mn 0.00000 0.50000 0.00000 1.00000
  Mn6 Mn 0.25000 0.28603 0.55651 1.00000
  Mn7 Mn 0.50000 0.00000 0.50000 1.00000
  Mn8 Mn 0.00000 0.00000 0.50000 1.00000
  As1 As 0.25000 0.17178 0.93712 1.00000
  As2 As 0.75000 0.32822 0.43712 1.00000
  As3 As 0.75000 0.68493 0.85507 1.00000
  As4 As 0.75000 0.82822 0.06288 1.00000
  As5 As 0.25000 0.31507 0.14493 1.00000
  As6 As 0.25000 0.67178 0.56288 1.00000
  As7 As 0.25000 0.81507 0.35507 1.00000
  As8 As 0.75000 0.18493 0.64493 1.00000
  O1 O 0.01045 0.20034 0.13453 1.00000
  O2 O 0.75000 0.93464 0.43879 1.00000
  O3 O 0.75000 0.54614 0.92637 1.00000
  O4 O 0.25000 0.56536 0.93879 1.00000
  O5 O 0.75000 0.04614 0.57363 1.00000
  O6 O 0.75000 0.08434 0.72303 1.00000
  O7 O 0.25000 0.49196 0.52529 1.00000
  O8 O 0.75000 0.58434 0.77697 1.00000
  O9 O 0.75000 0.43464 0.06121 1.00000
  O10 O 0.75000 0.33033 0.34461 1.00000
  O11 O 0.98955 0.29966 0.63453 1.00000
  O12 O 0.50537 0.23690 0.46958 1.00000
  O13 O 0.75000 0.00804 0.02529 1.00000
  O14 O 0.48955 0.20034 0.13453 1.00000
  O15 O 0.75000 0.83033 0.15539 1.00000
  O16 O 0.25000 0.95386 0.42637 1.00000
  O17 O 0.51045 0.79966 0.86547 1.00000
  O18 O 0.50537 0.73690 0.03042 1.00000
  O19 O 0.49463 0.76310 0.53042 1.00000
  O20 O 0.25000 0.66967 0.65539 1.00000
  O21 O 0.25000 0.99196 0.97471 1.00000
  O22 O 0.98955 0.79966 0.86547 1.00000
  O23 O 0.51045 0.29966 0.63453 1.00000
  O24 O 0.48955 0.70034 0.36547 1.00000
  O25 O 0.00537 0.76310 0.53042 1.00000
  O26 O 0.25000 0.06536 0.56121 1.00000
  O27 O 0.75000 0.50804 0.47471 1.00000
  O28 O 0.49463 0.26310 0.96958 1.00000
  O29 O 0.25000 0.41566 0.22303 1.00000
  O30 O 0.99463 0.23690 0.46958 1.00000
  O31 O 0.99463 0.73690 0.03042 1.00000
  O32 O 0.01045 0.70034 0.36547 1.00000
  O33 O 0.25000 0.91566 0.27697 1.00000
  O34 O 0.00537 0.26310 0.96958 1.00000
  O35 O 0.25000 0.45386 0.07363 1.00000
  O36 O 0.25000 0.16967 0.84461 1.00000

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