K2NiH12(C2O7)2

Alexandria ALEX

Alex-ID: agm006234573 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2NiH12(C2O7)2

Alex-ID

agm006234573

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

706.23

Å³

Cell a

6.8352

Cell b

8.7252

Cell c

13.4551

α angle

61.66

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2NiH12(C2O7)2

4.00 · 6.1%

2.00 · 3.0%

24.00 · 36.4%

8.00 · 12.1%

28.00 · 42.4%

Energy & Stability

Energy above hull

0.0495

eV/atom

Formation energy

-1.5182

eV/atom

Corrected total energy

-406.5545

Raw total energy

-382.5624

Electronic Structure

Indirect band gap

3.3599

Direct band gap

3.3627

DOS at Fermi level

0.0000

Total magnetisation

3.9968

μB

Additional Information

Prototype ID

AB2C4D12E14_0_spg14

Decomposition

KHCO3 H2O C Ni CO2

Computed at

2024-08-25 01:05:25.089715

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: agm006234573).

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 agm006234573
data_agm006234573
_cell_length_a     6.83518
_cell_length_b     8.72522
_cell_length_c     13.45508
_cell_angle_alpha  61.65535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       706.23400
_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 0.65713 0.32160 0.12549 1.00000
  K2 K 0.15713 0.67840 0.37451 1.00000
  K3 K 0.84287 0.32160 0.62549 1.00000
  K4 K 0.34287 0.67840 0.87451 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  H1 H 0.90961 0.94557 0.65745 1.00000
  H2 H 0.28729 0.77883 0.11193 1.00000
  H3 H 0.09540 0.42018 0.14722 1.00000
  H4 H 0.59039 0.94557 0.15745 1.00000
  H5 H 0.71271 0.22117 0.88807 1.00000
  H6 H 0.21271 0.77883 0.61193 1.00000
  H7 H 0.59540 0.57982 0.35278 1.00000
  H8 H 0.40460 0.42018 0.64722 1.00000
  H9 H 0.40961 0.05443 0.84255 1.00000
  H10 H 0.59120 0.32945 0.35511 1.00000
  H11 H 0.48763 0.40571 0.76279 1.00000
  H12 H 0.01998 0.05961 0.22900 1.00000
  H13 H 0.09120 0.67055 0.14489 1.00000
  H14 H 0.51998 0.94039 0.27100 1.00000
  H15 H 0.98002 0.94039 0.77100 1.00000
  H16 H 0.90880 0.32945 0.85511 1.00000
  H17 H 0.98763 0.59429 0.73721 1.00000
  H18 H 0.09039 0.05443 0.34255 1.00000
  H19 H 0.01237 0.40571 0.26279 1.00000
  H20 H 0.51237 0.59429 0.23721 1.00000
  H21 H 0.90460 0.57982 0.85278 1.00000
  H22 H 0.78729 0.22117 0.38807 1.00000
  H23 H 0.48002 0.05961 0.72900 1.00000
  H24 H 0.40880 0.67055 0.64489 1.00000
  C1 C 0.32236 0.22687 0.95452 1.00000
  C2 C 0.30478 0.25105 0.54243 1.00000
  C3 C 0.17764 0.22687 0.45452 1.00000
  C4 C 0.80478 0.74895 0.95757 1.00000
  C5 C 0.82236 0.77313 0.54548 1.00000
  C6 C 0.69522 0.74895 0.45757 1.00000
  C7 C 0.19522 0.25105 0.04243 1.00000
  C8 C 0.67764 0.77313 0.04548 1.00000
  O1 O 0.45828 0.15585 0.57733 1.00000
  O2 O 0.54172 0.84415 0.42267 1.00000
  O3 O 0.00231 0.99773 0.31159 1.00000
  O4 O 0.50140 0.52678 0.32043 1.00000
  O5 O 0.52536 0.68190 0.08404 1.00000
  O6 O 0.74815 0.63766 0.42875 1.00000
  O7 O 0.64931 0.21455 0.36896 1.00000
  O8 O 0.25185 0.36234 0.57125 1.00000
  O9 O 0.35069 0.78545 0.63104 1.00000
  O10 O 0.75185 0.63766 0.92875 1.00000
  O11 O 0.99860 0.52678 0.82043 1.00000
  O12 O 0.97464 0.68190 0.58404 1.00000
  O13 O 0.95828 0.84415 0.92267 1.00000
  O14 O 0.00140 0.47322 0.17957 1.00000
  O15 O 0.04172 0.15585 0.07733 1.00000
  O16 O 0.85069 0.21455 0.86896 1.00000
  O17 O 0.14931 0.78545 0.13104 1.00000
  O18 O 0.74085 0.88423 0.07418 1.00000
  O19 O 0.47464 0.31810 0.91596 1.00000
  O20 O 0.24815 0.36234 0.07125 1.00000
  O21 O 0.25915 0.11577 0.92582 1.00000
  O22 O 0.75915 0.88423 0.57418 1.00000
  O23 O 0.49769 0.99773 0.81159 1.00000
  O24 O 0.02536 0.31810 0.41596 1.00000
  O25 O 0.49860 0.47322 0.67957 1.00000
  O26 O 0.24085 0.11577 0.42582 1.00000
  O27 O 0.50231 0.00227 0.18841 1.00000
  O28 O 0.99769 0.00227 0.68841 1.00000

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