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Na3Li3Zn2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010217153 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Na3Li3Zn2As2(CO7)2
Alex-ID
agm010217153
Elements
6
Sites
26
Space group
P1 (#1)
Crystal system
triclinic
Volume
321.73
ų
Cell a
5.2673
Å
Cell b
6.9093
Å
Cell c
8.9340
Å
α angle
98.00
°
β angle
89.44
°
γ angle
92.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li3Zn2As2(CO7)2
Na
3.00 · 11.5%
Li
3.00 · 11.5%
Zn
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-2.0397
eV/atom
Corrected total energy
-162.4481
eV
Raw total energy
-152.6160
eV

Electronic Structure

Indirect band gap
2.7048
eV
Direct band gap
2.8037
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0775
μB

Additional Information

Prototype ID

A2B2C2D3E3F14_2_spg1

Decomposition

NaZnAsO4 NaLiCO3 Li2CO3

Computed at

2024-11-07 21:56:09.949047

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: agm010217153).

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 agm010217153
data_agm010217153
_cell_length_a     5.26731
_cell_length_b     6.90925
_cell_length_c     8.93396
_cell_angle_alpha  97.99990
_cell_angle_beta   89.44435
_cell_angle_gamma  92.20673
_cell_volume       321.72910
_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 0.66871 0.13939 0.91604 1.00000
  Na2 Na 0.24225 0.54188 0.77993 1.00000
  Na3 Na 0.76570 0.48622 0.24213 1.00000
  Li1 Li 0.19027 0.08285 0.69451 1.00000
  Li2 Li 0.81210 0.91880 0.29836 1.00000
  Li3 Li 0.31383 0.86082 0.10135 1.00000
  Zn1 Zn 0.79431 0.76535 0.64666 1.00000
  Zn2 Zn 0.21597 0.22276 0.34632 1.00000
  As1 As 0.71199 0.25107 0.56565 1.00000
  As2 As 0.30129 0.73906 0.42814 1.00000
  C1 C 0.79172 0.77206 0.97731 1.00000
  C2 C 0.19019 0.23591 0.02577 1.00000
  O1 O 0.27469 0.24314 0.88927 1.00000
  O2 O 0.03320 0.76415 0.96216 1.00000
  O3 O 0.64416 0.78813 0.86073 1.00000
  O4 O 0.81505 0.07912 0.67151 1.00000
  O5 O 0.81565 0.47123 0.65916 1.00000
  O6 O 0.38233 0.23851 0.55453 1.00000
  O7 O 0.18777 0.78969 0.61155 1.00000
  O8 O 0.82344 0.20478 0.38127 1.00000
  O9 O 0.63118 0.75437 0.43874 1.00000
  O10 O 0.21012 0.51633 0.33392 1.00000
  O11 O 0.19365 0.90508 0.31745 1.00000
  O12 O 0.34602 0.17229 0.12336 1.00000
  O13 O 0.96711 0.28392 0.06624 1.00000
  O14 O 0.67730 0.77311 0.10795 1.00000
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