K5Mg2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010220274 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

K5Mg2As2(CO7)2

Alex-ID

agm010220274

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

1,201.86

Å³

Cell a

7.0819

Cell b

9.8871

Cell c

17.1648

α angle

89.90

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K5Mg2As2(CO7)2

15.00 · 20.0%

6.00 · 8.0%

42.00 · 56.0%

Energy & Stability

Energy above hull

0.0305

eV/atom

Formation energy

-2.1753

eV/atom

Corrected total energy

-480.7362

Raw total energy

-451.2400

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0003

DOS at Fermi level

35.2396

Total magnetisation

3.3622

μB

Additional Information

Prototype ID

A2B2C2D5E14_8_spg6

Decomposition

K2MgAs2O7 K3MgAsCO7 K2Mg(CO3)2 KO12

Computed at

2024-11-10 02:20:27.981313

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: agm010220274).

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 agm010220274
data_agm010220274
_cell_length_a     7.08191
_cell_length_b     9.88706
_cell_length_c     17.16476
_cell_angle_alpha  89.89501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1201.86292
_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 0.00000 0.07488 0.58665 1.00000
  K2 K 0.76601 0.26604 0.75531 1.00000
  K3 K 0.23399 0.26604 0.75531 1.00000
  K4 K 0.76569 0.26189 0.41524 1.00000
  K5 K 0.23431 0.26189 0.41524 1.00000
  K6 K 0.76068 0.23339 0.08406 1.00000
  K7 K 0.23932 0.23339 0.08406 1.00000
  K8 K 0.25976 0.76001 0.92016 1.00000
  K9 K 0.74024 0.76001 0.92016 1.00000
  K10 K 0.26123 0.72656 0.58095 1.00000
  K11 K 0.73877 0.72656 0.58095 1.00000
  K12 K 0.25895 0.75293 0.24295 1.00000
  K13 K 0.74105 0.75293 0.24295 1.00000
  K14 K 0.50000 0.92507 0.74186 1.00000
  K15 K 0.50000 0.92540 0.41554 1.00000
  Mg1 Mg 0.50000 0.36675 0.92774 1.00000
  Mg2 Mg 0.50000 0.35483 0.59307 1.00000
  Mg3 Mg 0.50000 0.36708 0.25945 1.00000
  Mg4 Mg 0.00000 0.64078 0.74122 1.00000
  Mg5 Mg 0.00000 0.64046 0.40490 1.00000
  Mg6 Mg 0.00000 0.61832 0.07429 1.00000
  As1 As 0.00000 0.43110 0.90655 1.00000
  As2 As 0.00000 0.42163 0.57209 1.00000
  As3 As 0.00000 0.42377 0.23996 1.00000
  As4 As 0.50000 0.57748 0.76133 1.00000
  As5 As 0.50000 0.57547 0.42786 1.00000
  As6 As 0.50000 0.56779 0.09359 1.00000
  C1 C 0.50000 0.09487 0.90923 1.00000
  C2 C 0.50000 0.08579 0.58078 1.00000
  C3 C 0.50000 0.09349 0.25358 1.00000
  C4 C 0.00000 0.90996 0.74686 1.00000
  C5 C 0.00000 0.90964 0.42217 1.00000
  C6 C 0.00000 0.90559 0.08698 1.00000
  O1 O 0.00000 0.04016 0.74838 1.00000
  O2 O 0.00000 0.03934 0.42884 1.00000
  O3 O 0.00000 0.02788 0.11081 1.00000
  O4 O 0.50000 0.14613 0.97798 1.00000
  O5 O 0.50000 0.15011 0.64719 1.00000
  O6 O 0.50000 0.15191 0.32127 1.00000
  O7 O 0.50000 0.17901 0.85061 1.00000
  O8 O 0.50000 0.15784 0.51720 1.00000
  O9 O 0.50000 0.17102 0.19289 1.00000
  O10 O 0.80070 0.33733 0.92552 1.00000
  O11 O 0.19930 0.33733 0.92552 1.00000
  O12 O 0.80452 0.32049 0.58768 1.00000
  O13 O 0.19548 0.32049 0.58768 1.00000
  O14 O 0.79932 0.33272 0.26046 1.00000
  O15 O 0.20068 0.33272 0.26046 1.00000
  O16 O 0.00000 0.47261 0.80851 1.00000
  O17 O 0.50000 0.43563 0.70353 1.00000
  O18 O 0.00000 0.47493 0.47595 1.00000
  O19 O 0.50000 0.43497 0.37011 1.00000
  O20 O 0.00000 0.45438 0.14067 1.00000
  O21 O 0.50000 0.41895 0.04183 1.00000
  O22 O 0.00000 0.57774 0.96058 1.00000
  O23 O 0.50000 0.53403 0.85883 1.00000
  O24 O 0.00000 0.55945 0.63255 1.00000
  O25 O 0.50000 0.52508 0.52453 1.00000
  O26 O 0.00000 0.57275 0.29236 1.00000
  O27 O 0.50000 0.53569 0.19272 1.00000
  O28 O 0.30452 0.67780 0.74343 1.00000
  O29 O 0.69548 0.67780 0.74343 1.00000
  O30 O 0.30460 0.67673 0.41163 1.00000
  O31 O 0.69540 0.67673 0.41163 1.00000
  O32 O 0.29958 0.65944 0.07259 1.00000
  O33 O 0.70042 0.65944 0.07259 1.00000
  O34 O 0.00000 0.83646 0.80931 1.00000
  O35 O 0.00000 0.83317 0.48441 1.00000
  O36 O 0.00000 0.80585 0.13573 1.00000
  O37 O 0.00000 0.84613 0.68016 1.00000
  O38 O 0.00000 0.84952 0.35538 1.00000
  O39 O 0.00000 0.88063 0.01360 1.00000
  O40 O 0.50000 0.96691 0.89723 1.00000
  O41 O 0.50000 0.95444 0.57851 1.00000
  O42 O 0.50000 0.96408 0.24888 1.00000

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