KH25C13(NO4)2

Alexandria ALEX

Alex-ID: agm006228980 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

KH25C13(NO4)2

Alex-ID

agm006228980

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

999.09

Å³

Cell a

14.5355

Cell b

8.3482

Cell c

8.3679

α angle

79.72

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KH25C13(NO4)2

2.00 · 2.0%

50.00 · 51.0%

26.00 · 26.5%

4.00 · 4.1%

16.00 · 16.3%

Energy & Stability

Energy above hull

0.3087

eV/atom

Formation energy

-0.5197

eV/atom

Corrected total energy

-566.0808

Raw total energy

-554.8442

Electronic Structure

Indirect band gap

1.2066

Direct band gap

1.2120

DOS at Fermi level

-0.0492

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C8D13E25_0_spg7

Decomposition

K2H2CO4 H5NO H4C H2O C

Computed at

2024-11-07 21:12:19

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: agm006228980).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006228980
data_agm006228980
_cell_length_a     14.53550
_cell_length_b     8.34822
_cell_length_c     8.36787
_cell_angle_alpha  79.71605
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       999.09147
_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 0.24804 0.82145 0.26324 1.00000
  K2 K 0.75196 0.82145 0.76324 1.00000
  H1 H 0.26914 0.71675 0.69764 1.00000
  H2 H 0.73086 0.71675 0.19764 1.00000
  H3 H 0.51788 0.82541 0.33348 1.00000
  H4 H 0.48212 0.82541 0.83348 1.00000
  H5 H 0.56129 0.79447 0.14121 1.00000
  H6 H 0.43871 0.79447 0.64121 1.00000
  H7 H 0.44136 0.57635 0.13758 1.00000
  H8 H 0.55864 0.57635 0.63758 1.00000
  H9 H 0.52620 0.53160 0.29461 1.00000
  H10 H 0.47380 0.53160 0.79461 1.00000
  H11 H 0.41477 0.34087 0.45066 1.00000
  H12 H 0.58523 0.34087 0.95066 1.00000
  H13 H 0.33667 0.39344 0.28469 1.00000
  H14 H 0.66333 0.39344 0.78469 1.00000
  H15 H 0.26284 0.28202 0.55143 1.00000
  H16 H 0.73716 0.28202 0.05143 1.00000
  H17 H 0.30245 0.45596 0.63119 1.00000
  H18 H 0.69755 0.45596 0.13119 1.00000
  H19 H 0.14205 0.53612 0.66225 1.00000
  H20 H 0.85795 0.53612 0.16225 1.00000
  H21 H 0.10362 0.36436 0.57944 1.00000
  H22 H 0.89638 0.36436 0.07944 1.00000
  H23 H 0.03473 0.55206 0.34223 1.00000
  H24 H 0.96527 0.55206 0.84223 1.00000
  H25 H 0.98529 0.57339 0.53296 1.00000
  H26 H 0.01471 0.57339 0.03296 1.00000
  H27 H 0.94083 0.85715 0.43198 1.00000
  H28 H 0.05917 0.85715 0.93198 1.00000
  H29 H 0.98044 0.82418 0.23829 1.00000
  H30 H 0.01956 0.82418 0.73829 1.00000
  H31 H 0.97594 0.11747 0.27602 1.00000
  H32 H 0.02406 0.11747 0.77602 1.00000
  H33 H 0.06391 0.07251 0.42777 1.00000
  H34 H 0.93609 0.07251 0.92777 1.00000
  H35 H 0.16178 0.25984 0.26421 1.00000
  H36 H 0.83822 0.25984 0.76421 1.00000
  H37 H 0.08322 0.30013 0.09714 1.00000
  H38 H 0.91678 0.30013 0.59714 1.00000
  H39 H 0.19897 0.16528 0.93129 1.00000
  H40 H 0.80103 0.16528 0.43129 1.00000
  H41 H 0.23271 0.35571 0.98721 1.00000
  H42 H 0.76729 0.35571 0.48721 1.00000
  H43 H 0.39710 0.27794 0.97078 1.00000
  H44 H 0.60290 0.27794 0.47078 1.00000
  H45 H 0.35539 0.09879 0.90372 1.00000
  H46 H 0.64461 0.09879 0.40372 1.00000
  H47 H 0.51529 0.07290 0.03018 1.00000
  H48 H 0.48471 0.07290 0.53018 1.00000
  H49 H 0.46491 0.09882 0.21899 1.00000
  H50 H 0.53509 0.09882 0.71899 1.00000
  C1 C 0.49917 0.78570 0.21851 1.00000
  C2 C 0.50083 0.78570 0.71851 1.00000
  C3 C 0.46687 0.61094 0.25125 1.00000
  C4 C 0.53313 0.61094 0.75125 1.00000
  C5 C 0.36012 0.42752 0.39966 1.00000
  C6 C 0.63988 0.42752 0.89966 1.00000
  C7 C 0.28153 0.41209 0.51926 1.00000
  C8 C 0.71847 0.41209 0.01926 1.00000
  C9 C 0.12603 0.49302 0.54772 1.00000
  C10 C 0.87397 0.49302 0.04772 1.00000
  C11 C 0.04876 0.59288 0.45878 1.00000
  C12 C 0.95124 0.59288 0.95878 1.00000
  C13 C 0.00171 0.86368 0.35213 1.00000
  C14 C 0.99829 0.86368 0.85213 1.00000
  C15 C 0.03543 0.03742 0.31635 1.00000
  C16 C 0.96457 0.03742 0.81635 1.00000
  C17 C 0.13862 0.21752 0.15302 1.00000
  C18 C 0.86138 0.21752 0.65302 1.00000
  C19 C 0.21735 0.22599 0.03404 1.00000
  C20 C 0.78265 0.22599 0.53404 1.00000
  C21 C 0.37395 0.15064 0.01204 1.00000
  C22 C 0.62605 0.15064 0.51204 1.00000
  C23 C 0.45162 0.05470 0.10392 1.00000
  C24 C 0.54838 0.05470 0.60392 1.00000
  C25 C 0.25373 0.81863 0.76080 1.00000
  C26 C 0.74627 0.81863 0.26080 1.00000
  N1 N 0.23695 0.79523 0.92140 1.00000
  N2 N 0.76305 0.79523 0.42140 1.00000
  N3 N 0.25236 0.97449 0.68211 1.00000
  N4 N 0.74764 0.97449 0.18211 1.00000
  O1 O 0.42754 0.88624 0.13705 1.00000
  O2 O 0.57246 0.88624 0.63705 1.00000
  O3 O 0.39543 0.59043 0.37074 1.00000
  O4 O 0.60457 0.59043 0.87074 1.00000
  O5 O 0.20504 0.50606 0.44534 1.00000
  O6 O 0.79496 0.50606 0.94534 1.00000
  O7 O 0.07385 0.76068 0.42961 1.00000
  O8 O 0.92615 0.76068 0.92961 1.00000
  O9 O 0.10429 0.05441 0.19251 1.00000
  O10 O 0.89571 0.05441 0.69251 1.00000
  O11 O 0.29624 0.14727 0.11679 1.00000
  O12 O 0.70376 0.14727 0.61679 1.00000
  O13 O 0.23956 0.64695 0.99607 1.00000
  O14 O 0.76044 0.64695 0.49607 1.00000
  O15 O 0.27064 0.99508 0.53012 1.00000
  O16 O 0.72936 0.99508 0.03012 1.00000

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