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K3MnAsCO7

Alexandria ALEX

Alex-ID: agm010969979 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3MnAsCO7
Alex-ID
agm010969979
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
413.47
ų
Cell a
5.7410
Å
Cell b
7.2735
Å
Cell c
9.9018
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MnAsCO7
K
6.00 · 23.1%
Mn
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0869
eV/atom
Corrected total energy
-176.3726
eV
Raw total energy
-163.1789
eV

Electronic Structure

Indirect band gap
2.6827
eV
Direct band gap
2.7301
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD3E7_18_spg11

Decomposition

K3MnAsCO7

Computed at

2024-12-26 01:34:03

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: agm010969979).

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 agm010969979
data_agm010969979
_cell_length_a     5.74102
_cell_length_b     7.27354
_cell_length_c     9.90175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.17689
_cell_angle_gamma  90.00000
_cell_volume       413.47059
_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 0.75866 0.75000 0.07200 1.00000
  K2 K 0.24134 0.25000 0.92800 1.00000
  K3 K 0.25514 0.99220 0.26454 1.00000
  K4 K 0.25514 0.50780 0.26454 1.00000
  K5 K 0.74486 0.00780 0.73546 1.00000
  K6 K 0.74486 0.49220 0.73546 1.00000
  Mn1 Mn 0.77375 0.25000 0.35610 1.00000
  Mn2 Mn 0.22625 0.75000 0.64390 1.00000
  As1 As 0.71462 0.75000 0.41945 1.00000
  As2 As 0.28538 0.25000 0.58055 1.00000
  C1 C 0.74239 0.25000 0.07993 1.00000
  C2 C 0.25761 0.75000 0.92007 1.00000
  O1 O 0.94158 0.25000 0.14456 1.00000
  O2 O 0.05842 0.75000 0.85544 1.00000
  O3 O 0.26423 0.75000 0.05094 1.00000
  O4 O 0.73577 0.25000 0.94906 1.00000
  O5 O 0.55114 0.25000 0.15140 1.00000
  O6 O 0.44886 0.75000 0.84860 1.00000
  O7 O 0.11977 0.25000 0.43577 1.00000
  O8 O 0.88023 0.75000 0.56423 1.00000
  O9 O 0.42213 0.75000 0.46341 1.00000
  O10 O 0.57787 0.25000 0.53659 1.00000
  O11 O 0.76679 0.94056 0.31945 1.00000
  O12 O 0.76679 0.55944 0.31945 1.00000
  O13 O 0.23321 0.44056 0.68055 1.00000
  O14 O 0.23321 0.05944 0.68055 1.00000
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