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K5Mg2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010128481 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
K5Mg2As2(CO7)2
Alex-ID
agm010128481
Elements
5
Sites
25
Space group
Pm (#6)
Crystal system
monoclinic
Volume
399.17
ų
Cell a
7.0984
Å
Cell b
5.7028
Å
Cell c
9.8610
Å
α angle
89.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Mg2As2(CO7)2
K
5.00 · 20.0%
Mg
2.00 · 8.0%
As
2.00 · 8.0%
C
2.00 · 8.0%
O
14.00 · 56.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-2.1740
eV/atom
Corrected total energy
-160.2113
eV
Raw total energy
-150.3792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.2604
Total magnetisation
1.1199
μB

Additional Information

Prototype ID

A2B2C2D5E14_5_spg6

Decomposition

K2MgAs2O7 K3MgAsCO7 K2Mg(CO3)2 KO12

Computed at

2024-11-07 00:30:06.139523

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: agm010128481).

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 agm010128481
data_agm010128481
_cell_length_a     7.09837
_cell_length_b     5.70275
_cell_length_c     9.86095
_cell_angle_alpha  89.84547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.17256
_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 0.23241 0.25345 0.25623 1.00000
  K2 K 0.76759 0.25345 0.25623 1.00000
  K3 K 0.74188 0.74381 0.74316 1.00000
  K4 K 0.25812 0.74381 0.74316 1.00000
  K5 K 0.50000 0.23908 0.92918 1.00000
  Mg1 Mg 0.50000 0.78033 0.36017 1.00000
  Mg2 Mg 0.00000 0.22034 0.63516 1.00000
  As1 As 0.00000 0.71835 0.42434 1.00000
  As2 As 0.50000 0.28428 0.57512 1.00000
  C1 C 0.50000 0.74287 0.08890 1.00000
  C2 C 0.00000 0.25510 0.90649 1.00000
  O1 O 0.00000 0.28020 0.03521 1.00000
  O2 O 0.50000 0.94341 0.15109 1.00000
  O3 O 0.50000 0.55394 0.16316 1.00000
  O4 O 0.19974 0.77104 0.33073 1.00000
  O5 O 0.80026 0.77104 0.33073 1.00000
  O6 O 0.00000 0.42422 0.46931 1.00000
  O7 O 0.50000 0.11532 0.43198 1.00000
  O8 O 0.00000 0.88806 0.56858 1.00000
  O9 O 0.50000 0.57806 0.53173 1.00000
  O10 O 0.69515 0.23135 0.67614 1.00000
  O11 O 0.30485 0.23135 0.67614 1.00000
  O12 O 0.00000 0.43452 0.82526 1.00000
  O13 O 0.00000 0.04971 0.85129 1.00000
  O14 O 0.50000 0.73149 0.95806 1.00000
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