K5NaNi2As2(CO7)2
Alexandria ALEXAlex-ID: agm010253149 · Space group: Pc (#7)
Basic Information
Formula
K5NaNi2As2(CO7)2
Alex-ID
agm010253149
Elements
6
Sites
52
Space group
Pc (#7)
Crystal system
monoclinic
Volume
764.13
ų
Cell a
6.9980
Å
Cell b
9.7398
Å
Cell c
11.2115
Å
α angle
89.45
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5NaNi2As2(CO7)2
K
10.00 · 19.2%
Na
2.00 · 3.8%
Ni
4.00 · 7.7%
As
4.00 · 7.7%
C
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.0183
eV/atom
Formation energy
-1.8792
eV/atom
Corrected total energy
-328.8363
eV
Raw total energy
-300.5162
eV
Electronic Structure
Indirect band gap
3.3869
eV
Direct band gap
3.3967
eV
DOS at Fermi level
0.0000
Total magnetisation
7.8409
μB
Additional Information
Prototype ID
AB2C2D2E5F14_5_spg7
Decomposition
KNiAsO4 KNaCO3 K2CO3
Computed at
2024-08-25 00:06:05.359570
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: agm010253149).
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 agm010253149
data_agm010253149
_cell_length_a 6.99799
_cell_length_b 9.73984
_cell_length_c 11.21149
_cell_angle_alpha 89.45340
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 764.13294
_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 0.98167 0.06961 0.88272 1.00000
K2 K 0.01833 0.06961 0.38272 1.00000
K3 K 0.76382 0.26600 0.62551 1.00000
K4 K 0.23963 0.26873 0.62816 1.00000
K5 K 0.76037 0.26873 0.12816 1.00000
K6 K 0.23618 0.26600 0.12551 1.00000
K7 K 0.26981 0.73287 0.87450 1.00000
K8 K 0.73019 0.73287 0.37450 1.00000
K9 K 0.50012 0.92754 0.62003 1.00000
K10 K 0.49988 0.92754 0.12003 1.00000
Na1 Na 0.75664 0.72487 0.87218 1.00000
Na2 Na 0.24336 0.72487 0.37218 1.00000
Ni1 Ni 0.49865 0.35160 0.88648 1.00000
Ni2 Ni 0.50135 0.35160 0.38648 1.00000
Ni3 Ni 0.00430 0.65068 0.61189 1.00000
Ni4 Ni 0.99570 0.65068 0.11189 1.00000
As1 As 0.99558 0.42702 0.85607 1.00000
As2 As 0.00442 0.42702 0.35607 1.00000
As3 As 0.50540 0.57868 0.64114 1.00000
As4 As 0.49460 0.57868 0.14114 1.00000
C1 C 0.51142 0.08237 0.86947 1.00000
C2 C 0.48858 0.08237 0.36947 1.00000
C3 C 0.00069 0.91227 0.63442 1.00000
C4 C 0.99931 0.91227 0.13442 1.00000
O1 O 0.00125 0.04474 0.63761 1.00000
O2 O 0.99875 0.04474 0.13761 1.00000
O3 O 0.50147 0.14974 0.96969 1.00000
O4 O 0.49853 0.14974 0.46969 1.00000
O5 O 0.50140 0.15457 0.77122 1.00000
O6 O 0.49860 0.15457 0.27122 1.00000
O7 O 0.80201 0.32001 0.88174 1.00000
O8 O 0.19239 0.32367 0.88427 1.00000
O9 O 0.80761 0.32367 0.38427 1.00000
O10 O 0.19799 0.32001 0.38174 1.00000
O11 O 0.00073 0.47181 0.70620 1.00000
O12 O 0.50427 0.43485 0.55458 1.00000
O13 O 0.99927 0.47181 0.20620 1.00000
O14 O 0.49573 0.43485 0.05458 1.00000
O15 O 0.98632 0.57326 0.94009 1.00000
O16 O 0.50966 0.53379 0.79158 1.00000
O17 O 0.01368 0.57326 0.44009 1.00000
O18 O 0.49034 0.53379 0.29158 1.00000
O19 O 0.30952 0.68259 0.61187 1.00000
O20 O 0.70094 0.68334 0.61585 1.00000
O21 O 0.29906 0.68334 0.11585 1.00000
O22 O 0.69048 0.68259 0.11187 1.00000
O23 O 0.99508 0.83717 0.73152 1.00000
O24 O 0.00492 0.83717 0.23152 1.00000
O25 O 0.00638 0.84812 0.53247 1.00000
O26 O 0.99362 0.84812 0.03247 1.00000
O27 O 0.53183 0.95009 0.86878 1.00000
O28 O 0.46817 0.95009 0.36878 1.00000
