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K3MgAsCO7

Alexandria ALEX

Alex-ID: agm010969237 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3MgAsCO7
Alex-ID
agm010969237
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
398.93
ų
Cell a
7.1368
Å
Cell b
5.7392
Å
Cell c
9.7396
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MgAsCO7
K
6.00 · 23.1%
Mg
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
-2.2444
eV/atom
Corrected total energy
-165.3175
eV
Raw total energy
-155.4855
eV

Electronic Structure

Indirect band gap
3.7452
eV
Direct band gap
3.7452
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E7_7_spg11

Decomposition

K3MgAsCO7

Computed at

2024-09-13 11:13:35.203113

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: agm010969237).

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 agm010969237
data_agm010969237
_cell_length_a     7.13681
_cell_length_b     5.73920
_cell_length_c     9.73958
_cell_angle_alpha  90.00141
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.92950
_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 0.75000 0.24104 0.06990 1.00000
  K2 K 0.99017 0.74360 0.27340 1.00000
  K3 K 0.50983 0.74360 0.27340 1.00000
  K4 K 0.49017 0.25640 0.72660 1.00000
  K5 K 0.00983 0.25640 0.72660 1.00000
  K6 K 0.25000 0.75896 0.93010 1.00000
  Mg1 Mg 0.25000 0.22952 0.35117 1.00000
  Mg2 Mg 0.75000 0.77048 0.64883 1.00000
  As1 As 0.75000 0.27564 0.42156 1.00000
  As2 As 0.25000 0.72436 0.57844 1.00000
  C1 C 0.25000 0.25830 0.08355 1.00000
  C2 C 0.75000 0.74170 0.91645 1.00000
  O1 O 0.75000 0.73317 0.04928 1.00000
  O2 O 0.25000 0.05943 0.14886 1.00000
  O3 O 0.25000 0.44819 0.15804 1.00000
  O4 O 0.94424 0.23615 0.31850 1.00000
  O5 O 0.55576 0.23615 0.31850 1.00000
  O6 O 0.75000 0.55889 0.48186 1.00000
  O7 O 0.25000 0.91172 0.44141 1.00000
  O8 O 0.75000 0.08828 0.55859 1.00000
  O9 O 0.25000 0.44111 0.51814 1.00000
  O10 O 0.44424 0.76385 0.68150 1.00000
  O11 O 0.05576 0.76385 0.68150 1.00000
  O12 O 0.75000 0.55181 0.84196 1.00000
  O13 O 0.75000 0.94057 0.85114 1.00000
  O14 O 0.25000 0.26683 0.95072 1.00000
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