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Ca2ZnNi(CO3)4

Alexandria ALEX

Alex-ID: agm010227475 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2ZnNi(CO3)4
Alex-ID
agm010227475
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.43
ų
Cell a
4.8540
Å
Cell b
6.0830
Å
Cell c
7.7851
Å
α angle
73.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnNi(CO3)4
Ca
2.00 · 10.0%
Zn
1.00 · 5.0%
Ni
1.00 · 5.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-2.1808
eV/atom
Corrected total energy
-151.0760
eV
Raw total energy
-140.4845
eV

Electronic Structure

Indirect band gap
3.7788
eV
Direct band gap
3.8219
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9339
μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

ZnCO3 NiCO3 CaCO3

Computed at

2024-04-21 10:46:19.577024

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: agm010227475).

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 agm010227475
data_agm010227475
_cell_length_a     4.85399
_cell_length_b     6.08299
_cell_length_c     7.78505
_cell_angle_alpha  73.52903
_cell_angle_beta   90.00337
_cell_angle_gamma  90.00165
_cell_volume       220.43493
_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
  Ca1 Ca 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  C1 C 0.50002 0.48288 0.74377 1.00000
  C2 C 0.99991 0.01498 0.75994 1.00000
  C3 C 0.49998 0.51712 0.25623 1.00000
  C4 C 0.00009 0.98502 0.24006 1.00000
  O1 O 0.11211 0.14973 0.61716 1.00000
  O2 O 0.38671 0.34386 0.88391 1.00000
  O3 O 0.23368 0.50000 0.26823 1.00000
  O4 O 0.26670 0.00114 0.22784 1.00000
  O5 O 0.76632 0.50000 0.73177 1.00000
  O6 O 0.73330 0.99886 0.77216 1.00000
  O7 O 0.65328 0.38588 0.38035 1.00000
  O8 O 0.84613 0.11250 0.11449 1.00000
  O9 O 0.61329 0.65614 0.11609 1.00000
  O10 O 0.88789 0.85027 0.38284 1.00000
  O11 O 0.34672 0.61412 0.61965 1.00000
  O12 O 0.15387 0.88750 0.88551 1.00000
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