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Sr3CaNd2Zr2(NiO7)2

Alexandria ALEX

Alex-ID: agm010329031 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Sr3CaNd2Zr2(NiO7)2
Alex-ID
agm010329031
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
345.00
ų
Cell a
4.0071
Å
Cell b
4.0071
Å
Cell c
21.4863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaNd2Zr2(NiO7)2
Sr
3.00 · 12.5%
Ca
1.00 · 4.2%
Nd
2.00 · 8.3%
Zr
2.00 · 8.3%
Ni
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-2.9156
eV/atom
Corrected total energy
-184.6687
eV
Raw total energy
-170.5086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
11.0625
Total magnetisation
3.7068
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

SrNdNiO4 NdO2 SrZrO3 CaO NiO

Computed at

2024-05-31 03:55:54.539516

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: agm010329031).

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 agm010329031
data_agm010329031
_cell_length_a     4.00706
_cell_length_b     4.00706
_cell_length_c     21.48630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.99523
_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
  Sr1 Sr 0.50000 0.50000 0.77360 1.00000
  Sr2 Sr 0.00000 0.00000 0.21938 1.00000
  Sr3 Sr 0.50000 0.50000 0.56392 1.00000
  Ca1 Ca 0.00000 0.00000 0.05983 1.00000
  Nd1 Nd 0.00000 0.00000 0.43905 1.00000
  Nd2 Nd 0.50000 0.50000 0.94071 1.00000
  Zr1 Zr 0.00000 0.00000 0.65756 1.00000
  Zr2 Zr 0.50000 0.50000 0.34327 1.00000
  Ni1 Ni 0.00000 0.00000 0.84554 1.00000
  Ni2 Ni 0.50000 0.50000 0.15312 1.00000
  O1 O 0.00000 0.00000 0.75288 1.00000
  O2 O 0.50000 0.50000 0.24816 1.00000
  O3 O 0.50000 0.00000 0.64267 1.00000
  O4 O 0.00000 0.50000 0.64267 1.00000
  O5 O 0.00000 0.50000 0.36284 1.00000
  O6 O 0.50000 0.00000 0.36284 1.00000
  O7 O 0.00000 0.00000 0.54243 1.00000
  O8 O 0.50000 0.50000 0.45119 1.00000
  O9 O 0.50000 0.00000 0.99861 1.00000
  O10 O 0.00000 0.50000 0.99861 1.00000
  O11 O 0.50000 0.00000 0.85732 1.00000
  O12 O 0.00000 0.50000 0.85732 1.00000
  O13 O 0.00000 0.50000 0.14323 1.00000
  O14 O 0.50000 0.00000 0.14323 1.00000
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