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KMgH9(CO5)2

Alexandria ALEX

Alex-ID: agm003229653 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KMgH9(CO5)2
Alex-ID
agm003229653
Elements
5
Sites
23
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.59
ų
Cell a
7.6006
Å
Cell b
5.3378
Å
Cell c
6.7201
Å
α angle
72.79
°
β angle
59.59
°
γ angle
73.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgH9(CO5)2
C
2.00 · 8.7%
H
9.00 · 39.1%
K
1.00 · 4.3%
Mg
1.00 · 4.3%
O
10.00 · 43.5%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.7430
eV/atom
Corrected total energy
-139.9735
eV
Raw total energy
-132.9506
eV

Electronic Structure

Indirect band gap
5.0148
eV
Direct band gap
5.0373
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D9E10_1_spg2

Decomposition

MgCO3 KHCO3 H2O

Computed at

2021-12-10 15:38:11.349945

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: agm003229653).

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 agm003229653
data_agm003229653
_cell_length_a     7.60061
_cell_length_b     5.33776
_cell_length_c     6.72013
_cell_angle_alpha  72.78931
_cell_angle_beta   59.58735
_cell_angle_gamma  73.48979
_cell_volume       221.58526
_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
  C1 C 0.79604 0.36772 0.50462 1.00000
  C2 C 0.20396 0.63228 0.49538 1.00000
  H1 H 0.24409 0.42966 0.84776 1.00000
  H2 H 0.75591 0.57034 0.15224 1.00000
  H3 H 0.13338 0.36544 0.13216 1.00000
  H4 H 0.86662 0.63456 0.86784 1.00000
  H5 H 0.42282 0.99991 0.24940 1.00000
  H6 H 0.57718 0.00009 0.75060 1.00000
  H7 H 0.39736 0.20449 0.39969 1.00000
  H8 H 0.60264 0.79551 0.60031 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  O1 O 0.23634 0.46666 0.98984 1.00000
  O2 O 0.76366 0.53334 0.01016 1.00000
  O3 O 0.48413 0.14338 0.24432 1.00000
  O4 O 0.51587 0.85662 0.75568 1.00000
  O5 O 0.69221 0.28651 0.72636 1.00000
  O6 O 0.30779 0.71349 0.27364 1.00000
  O7 O 0.75670 0.60166 0.39643 1.00000
  O8 O 0.24330 0.39834 0.60357 1.00000
  O9 O 0.95322 0.19840 0.37840 1.00000
  O10 O 0.04678 0.80160 0.62160 1.00000
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