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Li3ZnAsCO7

Alexandria ALEX

Alex-ID: agm010983267 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3ZnAsCO7
Alex-ID
agm010983267
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.53
ų
Cell a
5.4184
Å
Cell b
7.7673
Å
Cell c
8.3672
Å
α angle
98.02
°
β angle
90.26
°
γ angle
108.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ZnAsCO7
Li
6.00 · 23.1%
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
0.0368
eV/atom
Formation energy
-2.0759
eV/atom
Corrected total energy
-165.1750
eV
Raw total energy
-155.3429
eV

Electronic Structure

Indirect band gap
2.9656
eV
Direct band gap
2.9656
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0739
μB

Additional Information

Prototype ID

ABCD3E7_44_spg2

Decomposition

LiZnAsO4 Li2CO3

Computed at

2025-03-05 06:01:07

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: agm010983267).

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 agm010983267
data_agm010983267
_cell_length_a     5.41839
_cell_length_b     7.76731
_cell_length_c     8.36725
_cell_angle_alpha  98.02411
_cell_angle_beta   90.25937
_cell_angle_gamma  108.85463
_cell_volume       329.52505
_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
  Li1 Li 0.11871 0.64803 0.28480 1.00000
  Li2 Li 0.12756 0.00983 0.29477 1.00000
  Li3 Li 0.51127 0.40297 0.25729 1.00000
  Li4 Li 0.48873 0.59703 0.74271 1.00000
  Li5 Li 0.87244 0.99017 0.70523 1.00000
  Li6 Li 0.88129 0.35197 0.71520 1.00000
  Zn1 Zn 0.59287 0.80324 0.12139 1.00000
  Zn2 Zn 0.40713 0.19676 0.87861 1.00000
  As1 As 0.93116 0.24218 0.08444 1.00000
  As2 As 0.06884 0.75782 0.91556 1.00000
  C1 C 0.69323 0.74741 0.43857 1.00000
  C2 C 0.30677 0.25259 0.56143 1.00000
  O1 O 0.37508 0.23827 0.41573 1.00000
  O2 O 0.50642 0.67274 0.31866 1.00000
  O3 O 0.93254 0.80050 0.40044 1.00000
  O4 O 0.86023 0.41866 0.19407 1.00000
  O5 O 0.84683 0.05133 0.18119 1.00000
  O6 O 0.26617 0.30903 0.06426 1.00000
  O7 O 0.23251 0.81888 0.10609 1.00000
  O8 O 0.76749 0.18112 0.89391 1.00000
  O9 O 0.73383 0.69097 0.93574 1.00000
  O10 O 0.13977 0.58134 0.80593 1.00000
  O11 O 0.15317 0.94867 0.81881 1.00000
  O12 O 0.06746 0.19950 0.59956 1.00000
  O13 O 0.49358 0.32726 0.68134 1.00000
  O14 O 0.62492 0.76173 0.58427 1.00000
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