K5Mn2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010131396 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

K5Mn2As2(CO7)2

Alex-ID

agm010131396

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

797.82

Å³

Cell a

6.8790

Cell b

11.5186

Cell c

11.5373

α angle

60.78

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5Mn2As2(CO7)2

10.00 · 20.0%

4.00 · 8.0%

28.00 · 56.0%

Energy & Stability

Energy above hull

0.0088

eV/atom

Formation energy

-2.0437

eV/atom

Corrected total energy

-344.2099

Raw total energy

-317.8224

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.2524

DOS at Fermi level

7.5969

Total magnetisation

18.0000

μB

Additional Information

Prototype ID

A2B2C2D5E14_28_spg4

Decomposition

K3MnAsCO7 K2MnAsCO7

Computed at

2024-11-09 23:13:31.064650

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: agm010131396).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010131396
data_agm010131396
_cell_length_a     6.87897
_cell_length_b     11.51859
_cell_length_c     11.53732
_cell_angle_alpha  60.77675
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       797.81978
_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 0.72213 0.57933 0.31888 1.00000
  K2 K 0.74276 0.55937 0.84530 1.00000
  K3 K 0.99037 0.76338 0.49060 1.00000
  K4 K 0.51064 0.76297 0.49094 1.00000
  K5 K 0.96248 0.76744 0.99210 1.00000
  K6 K 0.01064 0.23703 0.50906 1.00000
  K7 K 0.49037 0.23662 0.50940 1.00000
  K8 K 0.46248 0.23256 0.00790 1.00000
  K9 K 0.22213 0.42067 0.68112 1.00000
  K10 K 0.24276 0.44063 0.15470 1.00000
  Mn1 Mn 0.25320 0.85250 0.69284 1.00000
  Mn2 Mn 0.25642 0.85319 0.18028 1.00000
  Mn3 Mn 0.75320 0.14750 0.30716 1.00000
  Mn4 Mn 0.75642 0.14681 0.81972 1.00000
  As1 As 0.74876 0.92860 0.67895 1.00000
  As2 As 0.75376 0.93089 0.18116 1.00000
  As3 As 0.24876 0.07140 0.32105 1.00000
  As4 As 0.25376 0.06911 0.81884 1.00000
  C1 C 0.24852 0.57573 0.35044 1.00000
  C2 C 0.26206 0.59368 0.83748 1.00000
  C3 C 0.74852 0.42427 0.64956 1.00000
  C4 C 0.76206 0.40632 0.16252 1.00000
  O1 O 0.75188 0.55266 0.59708 1.00000
  O2 O 0.79108 0.53180 0.10763 1.00000
  O3 O 0.25302 0.66519 0.70529 1.00000
  O4 O 0.24766 0.64960 0.22049 1.00000
  O5 O 0.24904 0.63345 0.42280 1.00000
  O6 O 0.24280 0.65822 0.90193 1.00000
  O7 O 0.55413 0.82419 0.70047 1.00000
  O8 O 0.94832 0.82512 0.70704 1.00000
  O9 O 0.55581 0.82551 0.22045 1.00000
  O10 O 0.94790 0.82489 0.20898 1.00000
  O11 O 0.24989 0.93675 0.47754 1.00000
  O12 O 0.24506 0.93299 0.97171 1.00000
  O13 O 0.75905 0.97529 0.30648 1.00000
  O14 O 0.75098 0.97858 0.79701 1.00000
  O15 O 0.25905 0.02471 0.69352 1.00000
  O16 O 0.25098 0.02142 0.20299 1.00000
  O17 O 0.74989 0.06325 0.52246 1.00000
  O18 O 0.74506 0.06701 0.02829 1.00000
  O19 O 0.05413 0.17581 0.29953 1.00000
  O20 O 0.44832 0.17488 0.29296 1.00000
  O21 O 0.44790 0.17511 0.79102 1.00000
  O22 O 0.05581 0.17449 0.77955 1.00000
  O23 O 0.74904 0.36655 0.57720 1.00000
  O24 O 0.74280 0.34178 0.09807 1.00000
  O25 O 0.75302 0.33481 0.29471 1.00000
  O26 O 0.74766 0.35040 0.77951 1.00000
  O27 O 0.25188 0.44734 0.40292 1.00000
  O28 O 0.29108 0.46820 0.89237 1.00000

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