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HEAS Data Platform · Materials Science Database

KNaH12CO9

Alexandria ALEX

Alex-ID: agm005254111 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KNaH12CO9
Alex-ID
agm005254111
Elements
5
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
958.45
ų
Cell a
11.8434
Å
Cell b
8.6220
Å
Cell c
11.3851
Å
α angle
55.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaH12CO9
K
4.00 · 4.2%
Na
4.00 · 4.2%
H
48.00 · 50.0%
C
4.00 · 4.2%
O
36.00 · 37.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.5536
eV/atom
Corrected total energy
-529.7275
eV
Raw total energy
-504.4451
eV

Electronic Structure

Indirect band gap
4.3372
eV
Direct band gap
4.3595
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABCD9E12_0_spg14

Decomposition

KNaCO3 H2O

Computed at

2023-06-10 07:15:01.617674

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: agm005254111).

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 agm005254111
data_agm005254111
_cell_length_a     11.84342
_cell_length_b     8.62200
_cell_length_c     11.38509
_cell_angle_alpha  55.52934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       958.44697
_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 0.41028 0.02577 0.83694 1.00000
  K2 K 0.91028 0.97423 0.66306 1.00000
  K3 K 0.58972 0.97423 0.16306 1.00000
  K4 K 0.08972 0.02577 0.33694 1.00000
  Na1 Na 0.41116 0.18803 0.38222 1.00000
  Na2 Na 0.91116 0.81197 0.11778 1.00000
  Na3 Na 0.58884 0.81197 0.61778 1.00000
  Na4 Na 0.08884 0.18803 0.88222 1.00000
  H1 H 0.40155 0.39185 0.53615 1.00000
  H2 H 0.90155 0.60815 0.96385 1.00000
  H3 H 0.59845 0.60815 0.46385 1.00000
  H4 H 0.09845 0.39185 0.03615 1.00000
  H5 H 0.52308 0.32181 0.53251 1.00000
  H6 H 0.02308 0.67819 0.96749 1.00000
  H7 H 0.47692 0.67819 0.46749 1.00000
  H8 H 0.97692 0.32181 0.03251 1.00000
  H9 H 0.43680 0.66568 0.14983 1.00000
  H10 H 0.93680 0.33432 0.35017 1.00000
  H11 H 0.56320 0.33432 0.85017 1.00000
  H12 H 0.06320 0.66568 0.64983 1.00000
  H13 H 0.35602 0.77808 0.18903 1.00000
  H14 H 0.85602 0.22192 0.31097 1.00000
  H15 H 0.64398 0.22192 0.81097 1.00000
  H16 H 0.14398 0.77808 0.68903 1.00000
  H17 H 0.20176 0.38456 0.35741 1.00000
  H18 H 0.70176 0.61544 0.14259 1.00000
  H19 H 0.79824 0.61544 0.64259 1.00000
  H20 H 0.29824 0.38456 0.85741 1.00000
  H21 H 0.20662 0.42084 0.20545 1.00000
  H22 H 0.70662 0.57916 0.29455 1.00000
  H23 H 0.79338 0.57916 0.79455 1.00000
  H24 H 0.29338 0.42084 0.70545 1.00000
  H25 H 0.66046 0.17150 0.33857 1.00000
  H26 H 0.16046 0.82850 0.16143 1.00000
  H27 H 0.33954 0.82850 0.66143 1.00000
  H28 H 0.83954 0.17150 0.83857 1.00000
  H29 H 0.64401 0.22236 0.45039 1.00000
  H30 H 0.14401 0.77764 0.04961 1.00000
  H31 H 0.35599 0.77764 0.54961 1.00000
  H32 H 0.85599 0.22236 0.95039 1.00000
  H33 H 0.34136 0.20564 0.13063 1.00000
  H34 H 0.84136 0.79436 0.36937 1.00000
  H35 H 0.65864 0.79436 0.86937 1.00000
  H36 H 0.15864 0.20564 0.63063 1.00000
  H37 H 0.32887 0.98490 0.24586 1.00000
  H38 H 0.82887 0.01510 0.25414 1.00000
  H39 H 0.67113 0.01510 0.75414 1.00000
  H40 H 0.17113 0.98490 0.74586 1.00000
  H41 H 0.41835 0.46947 0.09137 1.00000
  H42 H 0.91835 0.53053 0.40863 1.00000
  H43 H 0.58165 0.53053 0.90863 1.00000
  H44 H 0.08165 0.46947 0.59137 1.00000
  H45 H 0.54827 0.47001 0.12602 1.00000
  H46 H 0.04827 0.52999 0.37398 1.00000
  H47 H 0.45173 0.52999 0.87398 1.00000
  H48 H 0.95173 0.47001 0.62602 1.00000
  C1 C 0.25120 0.62246 0.92688 1.00000
  C2 C 0.75120 0.37754 0.57312 1.00000
  C3 C 0.74880 0.37754 0.07312 1.00000
  C4 C 0.24880 0.62246 0.42688 1.00000
  O1 O 0.17167 0.59046 0.01740 1.00000
  O2 O 0.67167 0.40954 0.48260 1.00000
  O3 O 0.82833 0.40954 0.98260 1.00000
  O4 O 0.32833 0.59046 0.51740 1.00000
  O5 O 0.25763 0.78415 0.80485 1.00000
  O6 O 0.75763 0.21585 0.69515 1.00000
  O7 O 0.74237 0.21585 0.19515 1.00000
  O8 O 0.24237 0.78415 0.30485 1.00000
  O9 O 0.32393 0.48933 0.96014 1.00000
  O10 O 0.82393 0.51067 0.53986 1.00000
  O11 O 0.67607 0.51067 0.03986 1.00000
  O12 O 0.17607 0.48933 0.46014 1.00000
  O13 O 0.44253 0.28546 0.54527 1.00000
  O14 O 0.94253 0.71454 0.95473 1.00000
  O15 O 0.55747 0.71454 0.45473 1.00000
  O16 O 0.05747 0.28546 0.04527 1.00000
  O17 O 0.41785 0.79358 0.12569 1.00000
  O18 O 0.91785 0.20642 0.37431 1.00000
  O19 O 0.58215 0.20642 0.87431 1.00000
  O20 O 0.08215 0.79358 0.62569 1.00000
  O21 O 0.22110 0.32404 0.30799 1.00000
  O22 O 0.72110 0.67596 0.19201 1.00000
  O23 O 0.77890 0.67596 0.69201 1.00000
  O24 O 0.27890 0.32404 0.80799 1.00000
  O25 O 0.61938 0.13279 0.42760 1.00000
  O26 O 0.11938 0.86721 0.07240 1.00000
  O27 O 0.38062 0.86721 0.57240 1.00000
  O28 O 0.88062 0.13279 0.92760 1.00000
  O29 O 0.37765 0.09598 0.21384 1.00000
  O30 O 0.87765 0.90402 0.28616 1.00000
  O31 O 0.62235 0.90402 0.78616 1.00000
  O32 O 0.12235 0.09598 0.71384 1.00000
  O33 O 0.47027 0.46651 0.16087 1.00000
  O34 O 0.97027 0.53349 0.33913 1.00000
  O35 O 0.52973 0.53349 0.83913 1.00000
  O36 O 0.02973 0.46651 0.66087 1.00000
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