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Ca2Nd2Zr3NiO12

Alexandria ALEX

Alex-ID: agm010792989 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2Nd2Zr3NiO12
Alex-ID
agm010792989
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.33
ų
Cell a
5.6049
Å
Cell b
5.8477
Å
Cell c
8.1267
Å
α angle
90.68
°
β angle
90.54
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2Zr3NiO12
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Zr
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-3.4349
eV/atom
Corrected total energy
-173.1737
eV
Raw total energy
-162.5823
eV

Electronic Structure

Indirect band gap
3.3146
eV
Direct band gap
3.7000
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9996
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Nd4Zr3O12 Ca2ZrO4 CaZrO3 NiO

Computed at

2024-05-14 21:23:55.376397

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: agm010792989).

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 agm010792989
data_agm010792989
_cell_length_a     5.60491
_cell_length_b     5.84766
_cell_length_c     8.12674
_cell_angle_alpha  90.67622
_cell_angle_beta   90.53976
_cell_angle_gamma  90.20506
_cell_volume       266.32647
_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 0.48596 0.45648 0.23181 1.00000
  Ca2 Ca 0.98883 0.06394 0.77149 1.00000
  Nd1 Nd 0.01663 0.92835 0.22957 1.00000
  Nd2 Nd 0.51929 0.55370 0.76749 1.00000
  Zr1 Zr 0.50041 0.00193 0.50108 1.00000
  Zr2 Zr 0.00059 0.49327 0.49806 1.00000
  Zr3 Zr 0.50138 0.00775 0.99958 1.00000
  Ni1 Ni 0.00326 0.49732 0.99993 1.00000
  O1 O 0.19697 0.19670 0.05016 1.00000
  O2 O 0.29692 0.70426 0.43444 1.00000
  O3 O 0.79365 0.79368 0.56536 1.00000
  O4 O 0.69868 0.30134 0.94780 1.00000
  O5 O 0.80105 0.80288 0.95212 1.00000
  O6 O 0.69163 0.30124 0.56574 1.00000
  O7 O 0.19118 0.19135 0.43483 1.00000
  O8 O 0.30336 0.70615 0.05093 1.00000
  O9 O 0.61126 0.04247 0.25324 1.00000
  O10 O 0.88954 0.54033 0.25417 1.00000
  O11 O 0.39224 0.95983 0.74811 1.00000
  O12 O 0.11718 0.45702 0.74408 1.00000
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