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K2MnPCO7

Alexandria ALEX

Alex-ID: agm010903020 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K2MnPCO7
Alex-ID
agm010903020
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
357.70
ų
Cell a
5.6280
Å
Cell b
6.3688
Å
Cell c
9.9828
Å
α angle
90.00
°
β angle
91.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnPCO7
K
4.00 · 16.7%
Mn
2.00 · 8.3%
P
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-2.3305
eV/atom
Corrected total energy
-177.3632
eV
Raw total energy
-164.1694
eV

Electronic Structure

Indirect band gap
0.8457
eV
Direct band gap
1.1094
eV
DOS at Fermi level
-0.1185
Total magnetisation
7.9998
μB

Additional Information

Prototype ID

ABCD2E7_58_spg4

Decomposition

K2MnPCO7

Computed at

2025-02-06 23:29:27

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: agm010903020).

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 agm010903020
data_agm010903020
_cell_length_a     5.62797
_cell_length_b     6.36882
_cell_length_c     9.98280
_cell_angle_alpha  90.00000
_cell_angle_beta   91.44703
_cell_angle_gamma  90.00000
_cell_volume       357.70429
_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 0.75096 0.23542 0.93315 1.00000
  K2 K 0.24904 0.73542 0.06685 1.00000
  K3 K 0.23900 0.43969 0.72542 1.00000
  K4 K 0.76100 0.93969 0.27458 1.00000
  Mn1 Mn 0.75877 0.76005 0.64412 1.00000
  Mn2 Mn 0.24123 0.26005 0.35588 1.00000
  P1 P 0.71755 0.25489 0.56302 1.00000
  P2 P 0.28245 0.75489 0.43698 1.00000
  C1 C 0.73038 0.75375 0.90295 1.00000
  C2 C 0.26962 0.25375 0.09705 1.00000
  O1 O 0.23971 0.27315 0.97026 1.00000
  O2 O 0.76029 0.77315 0.02974 1.00000
  O3 O 0.92043 0.75511 0.82558 1.00000
  O4 O 0.07957 0.25511 0.17442 1.00000
  O5 O 0.52639 0.73689 0.84255 1.00000
  O6 O 0.47361 0.23689 0.15745 1.00000
  O7 O 0.74932 0.06696 0.66303 1.00000
  O8 O 0.25068 0.56696 0.33697 1.00000
  O9 O 0.75327 0.44704 0.66006 1.00000
  O10 O 0.24673 0.94704 0.33994 1.00000
  O11 O 0.10638 0.74956 0.55003 1.00000
  O12 O 0.89362 0.24956 0.44997 1.00000
  O13 O 0.45268 0.25735 0.51181 1.00000
  O14 O 0.54732 0.75735 0.48819 1.00000
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