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Ce4NiO10

Alexandria ALEX

Alex-ID: agm006010044 · Space group: R-3m (#166)

Basic Information

Formula
Ce4NiO10
Alex-ID
agm006010044
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.92
ų
Cell a
3.8129
Å
Cell b
3.8129
Å
Cell c
15.2437
Å
α angle
82.82
°
β angle
82.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4NiO10
Ce
4.00 · 26.7%
Ni
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-3.1222
eV/atom
Corrected total energy
-125.9337
eV
Raw total energy
-116.7468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.0913
Total magnetisation
1.7099
μB

Additional Information

Prototype ID

AB4C10_58_spg166

Decomposition

NiO8 NiO CeO2

Computed at

2023-08-08 10:25:43.404090

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: agm006010044).

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 agm006010044
data_agm006010044
_cell_length_a     3.81293
_cell_length_b     3.81293
_cell_length_c     15.24370
_cell_angle_alpha  82.81546
_cell_angle_beta   82.81544
_cell_angle_gamma  60.00000
_cell_volume       189.91609
_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
  Ce1 Ce 0.39400 0.39400 0.81801 1.00000
  Ce2 Ce 0.79796 0.79796 0.60613 1.00000
  Ce3 Ce 0.20204 0.20204 0.39387 1.00000
  Ce4 Ce 0.60600 0.60600 0.18199 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.95611 0.95611 0.13168 1.00000
  O2 O 0.14903 0.14903 0.55290 1.00000
  O3 O 0.55326 0.55326 0.34022 1.00000
  O4 O 0.33733 0.33733 0.98800 1.00000
  O5 O 0.74528 0.74528 0.76417 1.00000
  O6 O 0.66267 0.66267 0.01200 1.00000
  O7 O 0.85097 0.85097 0.44710 1.00000
  O8 O 0.25472 0.25472 0.23583 1.00000
  O9 O 0.04389 0.04389 0.86832 1.00000
  O10 O 0.44674 0.44674 0.65978 1.00000
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