Navigation

HEAS Data Platform · Materials Science Database

Na6CuNiAs2(CO7)2

Alexandria ALEX

Alex-ID: agm010293589 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Na6CuNiAs2(CO7)2
Alex-ID
agm010293589
Elements
6
Sites
26
Space group
Pm (#6)
Crystal system
monoclinic
Volume
327.44
ų
Cell a
5.2486
Å
Cell b
6.7171
Å
Cell c
9.2876
Å
α angle
90.00
°
β angle
89.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6CuNiAs2(CO7)2
Na
6.00 · 23.1%
Cu
1.00 · 3.8%
Ni
1.00 · 3.8%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.8519
eV/atom
Corrected total energy
-163.1679
eV
Raw total energy
-151.1718
eV

Electronic Structure

Indirect band gap
0.4837
eV
Direct band gap
0.5432
eV
DOS at Fermi level
0.1460
Total magnetisation
2.9979
μB

Additional Information

Prototype ID

ABC2D2E6F14_0_spg6

Decomposition

Na4As2O7 Na3NiAsCO7 Na2Cu(CO3)2 CuO

Computed at

2024-12-03 00:58:50

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: agm010293589).

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 agm010293589
data_agm010293589
_cell_length_a     5.24860
_cell_length_b     6.71713
_cell_length_c     9.28765
_cell_angle_alpha  90.00000
_cell_angle_beta   89.80715
_cell_angle_gamma  90.00000
_cell_volume       327.43883
_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
  Na1 Na 0.75279 0.50000 0.91922 1.00000
  Na2 Na 0.27030 0.00000 0.09385 1.00000
  Na3 Na 0.22120 0.24939 0.74412 1.00000
  Na4 Na 0.22120 0.75061 0.74412 1.00000
  Na5 Na 0.75736 0.75288 0.25538 1.00000
  Na6 Na 0.75736 0.24712 0.25538 1.00000
  Cu1 Cu 0.72041 0.00000 0.64978 1.00000
  Ni1 Ni 0.20915 0.50000 0.34292 1.00000
  As1 As 0.68422 0.50000 0.57701 1.00000
  As2 As 0.30044 0.00000 0.41982 1.00000
  C1 C 0.77647 0.00000 0.94625 1.00000
  C2 C 0.26414 0.50000 0.05810 1.00000
  O1 O 0.00921 0.00000 0.90282 1.00000
  O2 O 0.26557 0.50000 0.91830 1.00000
  O3 O 0.58916 0.00000 0.85273 1.00000
  O4 O 0.16236 0.00000 0.58516 1.00000
  O5 O 0.35964 0.50000 0.54869 1.00000
  O6 O 0.63211 0.00000 0.43934 1.00000
  O7 O 0.83651 0.50000 0.41414 1.00000
  O8 O 0.47533 0.50000 0.13081 1.00000
  O9 O 0.71722 0.00000 0.08212 1.00000
  O10 O 0.04791 0.50000 0.12819 1.00000
  O11 O 0.76006 0.29935 0.68725 1.00000
  O12 O 0.76006 0.70065 0.68725 1.00000
  O13 O 0.22479 0.19862 0.30920 1.00000
  O14 O 0.22479 0.80138 0.30920 1.00000
Get direct link