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Nb4CdFeCoNiO12

Alexandria ALEX

Alex-ID: agm010483540 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Nb4CdFeCoNiO12
Alex-ID
agm010483540
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.17
ų
Cell a
5.2593
Å
Cell b
6.0166
Å
Cell c
9.0921
Å
α angle
74.30
°
β angle
106.30
°
γ angle
113.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4CdFeCoNiO12
Nb
4.00 · 20.0%
Cd
1.00 · 5.0%
Fe
1.00 · 5.0%
Co
1.00 · 5.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2704
eV/atom
Formation energy
-2.2175
eV/atom
Corrected total energy
-166.4219
eV
Raw total energy
-151.2234
eV

Electronic Structure

Indirect band gap
0.3998
eV
Direct band gap
0.5483
eV
DOS at Fermi level
0.1289
Total magnetisation
7.0045
μB

Additional Information

Prototype ID

ABCDE4F12_2_spg1

Decomposition

Nb2FeO6 CoNi3 Nb2CdO6 Co3Ni

Computed at

2024-06-24 11:37:34.949142

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: agm010483540).

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 agm010483540
data_agm010483540
_cell_length_a     5.25929
_cell_length_b     6.01665
_cell_length_c     9.09210
_cell_angle_alpha  74.29919
_cell_angle_beta   106.30085
_cell_angle_gamma  113.45179
_cell_volume       249.16863
_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
  Nb1 Nb 0.27345 0.14035 0.41040 1.00000
  Nb2 Nb 0.78781 0.56812 0.92563 1.00000
  Nb3 Nb 0.21211 0.39486 0.04803 1.00000
  Nb4 Nb 0.73849 0.89287 0.59040 1.00000
  Cd1 Cd 0.94156 0.58531 0.33785 1.00000
  Fe1 Fe 0.53435 0.90434 0.16649 1.00000
  Co1 Co 0.98365 0.34366 0.71279 1.00000
  Ni1 Ni 0.47563 0.10019 0.83105 1.00000
  O1 O 0.79893 0.58839 0.69294 1.00000
  O2 O 0.27706 0.07545 0.20902 1.00000
  O3 O 0.33629 0.79321 0.50370 1.00000
  O4 O 0.77983 0.21742 0.03999 1.00000
  O5 O 0.33044 0.35638 0.87465 1.00000
  O6 O 0.83516 0.91179 0.37508 1.00000
  O7 O 0.72587 0.93415 0.79218 1.00000
  O8 O 0.24475 0.44986 0.28620 1.00000
  O9 O 0.20588 0.74956 0.99639 1.00000
  O10 O 0.68486 0.25383 0.49381 1.00000
  O11 O 0.16443 0.12427 0.61041 1.00000
  O12 O 0.66944 0.61600 0.10297 1.00000
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