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Ca2Nd2Sc3NiO12

Alexandria ALEX

Alex-ID: agm010740611 · Space group: P1 (#1)

Basic Information

Formula
Ca2Nd2Sc3NiO12
Alex-ID
agm010740611
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.04
ų
Cell a
5.5154
Å
Cell b
5.7030
Å
Cell c
7.9178
Å
α angle
89.53
°
β angle
89.69
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2Sc3NiO12
Ca
2.00 · 10.0%
Nd
2.00 · 10.0%
Sc
3.00 · 15.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-3.1591
eV/atom
Corrected total energy
-161.0087
eV
Raw total energy
-150.4172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
14.8220
Total magnetisation
1.0225
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

NdO2 CaSc2O4 CaO8 CaO NiO

Computed at

2024-05-30 16:47:10.326472

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: agm010740611).

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 agm010740611
data_agm010740611
_cell_length_a     5.51540
_cell_length_b     5.70297
_cell_length_c     7.91782
_cell_angle_alpha  89.52649
_cell_angle_beta   89.69500
_cell_angle_gamma  89.94072
_cell_volume       249.03597
_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 0.51757 0.55023 0.24637 1.00000
  Ca2 Ca 0.00590 0.94674 0.75532 1.00000
  Nd1 Nd 0.98987 0.05985 0.24484 1.00000
  Nd2 Nd 0.48233 0.44465 0.75728 1.00000
  Sc1 Sc 0.49957 0.99509 0.50027 1.00000
  Sc2 Sc 0.00060 0.50570 0.50026 1.00000
  Sc3 Sc 0.49878 0.99069 0.99978 1.00000
  Ni1 Ni 0.99849 0.50202 0.00012 1.00000
  O1 O 0.80519 0.77637 0.04973 1.00000
  O2 O 0.69902 0.30328 0.44746 1.00000
  O3 O 0.19196 0.19769 0.54698 1.00000
  O4 O 0.27458 0.69904 0.94978 1.00000
  O5 O 0.19375 0.22594 0.95125 1.00000
  O6 O 0.31256 0.68755 0.55188 1.00000
  O7 O 0.81420 0.80862 0.45005 1.00000
  O8 O 0.72270 0.30147 0.04967 1.00000
  O9 O 0.40316 0.96586 0.24712 1.00000
  O10 O 0.09554 0.47158 0.23212 1.00000
  O11 O 0.59150 0.03473 0.75305 1.00000
  O12 O 0.90272 0.53291 0.76667 1.00000
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