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K2Mn2As2O7F2

Alexandria ALEX

Alex-ID: agm010126451 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
K2Mn2As2O7F2
Alex-ID
agm010126451
Elements
5
Sites
60
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
939.18
ų
Cell a
7.2364
Å
Cell b
11.0304
Å
Cell c
11.7661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn2As2O7F2
K
8.00 · 13.3%
Mn
8.00 · 13.3%
As
8.00 · 13.3%
O
28.00 · 46.7%
F
8.00 · 13.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2421
eV/atom
Corrected total energy
-404.0886
eV
Raw total energy
-370.9777
eV

Electronic Structure

Indirect band gap
1.8683
eV
Direct band gap
1.8683
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

A2B2C2D2E7_0_spg60

Decomposition

K2Mn2As2O7F2

Computed at

2024-09-13 12:47:32.859525

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: agm010126451).

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 agm010126451
data_agm010126451
_cell_length_a     7.23645
_cell_length_b     11.03039
_cell_length_c     11.76607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       939.17800
_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 0.99787 0.05746 0.68251 1.00000
  K2 K 0.49787 0.94254 0.81749 1.00000
  K3 K 0.99787 0.55746 0.31749 1.00000
  K4 K 0.00213 0.94254 0.31749 1.00000
  K5 K 0.49787 0.44254 0.18251 1.00000
  K6 K 0.50213 0.05746 0.18251 1.00000
  K7 K 0.50213 0.55746 0.81749 1.00000
  K8 K 0.00213 0.44254 0.68251 1.00000
  Mn1 Mn 0.00000 0.75000 0.83788 1.00000
  Mn2 Mn 0.00000 0.25000 0.16212 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.50000 0.75000 0.33788 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Mn6 Mn 0.50000 0.25000 0.66212 1.00000
  Mn7 Mn 0.00000 0.50000 0.00000 1.00000
  Mn8 Mn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.27923 0.24938 0.91915 1.00000
  As2 As 0.72077 0.75062 0.08085 1.00000
  As3 As 0.77923 0.75062 0.58085 1.00000
  As4 As 0.22077 0.74938 0.58085 1.00000
  As5 As 0.22077 0.24938 0.41915 1.00000
  As6 As 0.27923 0.74938 0.08085 1.00000
  As7 As 0.77923 0.25062 0.41915 1.00000
  As8 As 0.72077 0.25062 0.91915 1.00000
  O1 O 0.50000 0.25000 0.99305 1.00000
  O2 O 0.28861 0.60301 0.59747 1.00000
  O3 O 0.69029 0.17840 0.79241 1.00000
  O4 O 0.16054 0.83295 0.98201 1.00000
  O5 O 0.19029 0.82160 0.70759 1.00000
  O6 O 0.33946 0.33295 0.51799 1.00000
  O7 O 0.21139 0.60301 0.09747 1.00000
  O8 O 0.16054 0.33295 0.01799 1.00000
  O9 O 0.21139 0.10301 0.90253 1.00000
  O10 O 0.00000 0.25000 0.49305 1.00000
  O11 O 0.83946 0.16705 0.01799 1.00000
  O12 O 0.78861 0.39699 0.90253 1.00000
  O13 O 0.71139 0.89699 0.59747 1.00000
  O14 O 0.66054 0.16705 0.51799 1.00000
  O15 O 0.83946 0.66705 0.98201 1.00000
  O16 O 0.19029 0.32160 0.29241 1.00000
  O17 O 0.30971 0.82160 0.20759 1.00000
  O18 O 0.50000 0.75000 0.00695 1.00000
  O19 O 0.80971 0.67840 0.70759 1.00000
  O20 O 0.80971 0.17840 0.29241 1.00000
  O21 O 0.78861 0.89699 0.09747 1.00000
  O22 O 0.69029 0.67840 0.20759 1.00000
  O23 O 0.33946 0.83295 0.48201 1.00000
  O24 O 0.00000 0.75000 0.50695 1.00000
  O25 O 0.30971 0.32160 0.79241 1.00000
  O26 O 0.28861 0.10301 0.40253 1.00000
  O27 O 0.71139 0.39699 0.40253 1.00000
  O28 O 0.66054 0.66705 0.48201 1.00000
  F1 F 0.62749 0.42342 0.64793 1.00000
  F2 F 0.87251 0.42342 0.14793 1.00000
  F3 F 0.87251 0.92342 0.85207 1.00000
  F4 F 0.37251 0.57658 0.35207 1.00000
  F5 F 0.62749 0.92342 0.35207 1.00000
  F6 F 0.12749 0.57658 0.85207 1.00000
  F7 F 0.12749 0.07658 0.14793 1.00000
  F8 F 0.37251 0.07658 0.64793 1.00000
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