Navigation

HEAS Data Platform · Materials Science Database

K2MnAsHO3F4

Alexandria ALEX

Alex-ID: agm006335993 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2MnAsHO3F4
Alex-ID
agm006335993
Elements
6
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
376.95
ų
Cell a
8.3661
Å
Cell b
6.4120
Å
Cell c
7.3708
Å
α angle
72.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnAsHO3F4
K
4.00 · 16.7%
Mn
2.00 · 8.3%
As
2.00 · 8.3%
H
2.00 · 8.3%
O
6.00 · 25.0%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-2.3913
eV/atom
Corrected total energy
-137.0305
eV
Raw total energy
-129.4551
eV

Electronic Structure

Indirect band gap
1.9725
eV
Direct band gap
2.0292
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E3F4_0_spg11

Decomposition

KAs(HO2)2 KAsOF4 KAsO3 KMnF3

Computed at

2024-04-22 11:19:28.141983

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: agm006335993).

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 agm006335993
data_agm006335993
_cell_length_a     8.36610
_cell_length_b     6.41195
_cell_length_c     7.37084
_cell_angle_alpha  72.43290
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.95490
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.25000 0.46680 0.54189 1.00000
  K4 K 0.75000 0.53320 0.45811 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  As1 As 0.25000 0.95512 0.11766 1.00000
  As2 As 0.75000 0.04488 0.88234 1.00000
  H1 H 0.25000 0.90355 0.80913 1.00000
  H2 H 0.75000 0.09645 0.19087 1.00000
  O1 O 0.25000 0.80732 0.95295 1.00000
  O2 O 0.75000 0.19268 0.04705 1.00000
  O3 O 0.42244 0.91953 0.23741 1.00000
  O4 O 0.92244 0.08047 0.76259 1.00000
  O5 O 0.57756 0.08047 0.76259 1.00000
  O6 O 0.07756 0.91953 0.23741 1.00000
  F1 F 0.25000 0.00919 0.61012 1.00000
  F2 F 0.75000 0.99081 0.38988 1.00000
  F3 F 0.25000 0.23519 0.96112 1.00000
  F4 F 0.75000 0.76481 0.03888 1.00000
  F5 F 0.51116 0.66838 0.63827 1.00000
  F6 F 0.01116 0.33162 0.36173 1.00000
  F7 F 0.48884 0.33162 0.36173 1.00000
  F8 F 0.98884 0.66838 0.63827 1.00000
Get direct link