Navigation

HEAS Data Platform · Materials Science Database

NbCd(FeO3)2

Alexandria ALEX

Alex-ID: agm004948645 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
NbCd(FeO3)2
Alex-ID
agm004948645
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
118.55
ų
Cell a
5.3202
Å
Cell b
5.3201
Å
Cell c
5.7296
Å
α angle
62.34
°
β angle
62.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCd(FeO3)2
Nb
1.00 · 10.0%
Cd
1.00 · 10.0%
Fe
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-1.9832
eV/atom
Corrected total energy
-77.4998
eV
Raw total energy
-67.8201
eV

Electronic Structure

Indirect band gap
2.4222
eV
Direct band gap
2.4923
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9465
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nb2Cd2O7 Cd(FeO2)2 Nb2Fe4O9

Computed at

2022-07-29 20:42:31.432888

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: agm004948645).

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 agm004948645
data_agm004948645
_cell_length_a     5.32019
_cell_length_b     5.32009
_cell_length_c     5.72959
_cell_angle_alpha  62.33765
_cell_angle_beta   62.33477
_cell_angle_gamma  59.99563
_cell_volume       118.55086
_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 0.31111 0.31109 0.06670 1.00000
  Cd1 Cd 0.79913 0.79912 0.60258 1.00000
  Fe1 Fe 0.51547 0.51547 0.45354 1.00000
  Fe2 Fe 0.01867 0.01869 0.94399 1.00000
  O1 O 0.60376 0.23851 0.22512 1.00000
  O2 O 0.23851 0.93262 0.22512 1.00000
  O3 O 0.93260 0.60379 0.22513 1.00000
  O4 O 0.36828 0.72219 0.75767 1.00000
  O5 O 0.72221 0.15184 0.75767 1.00000
  O6 O 0.15185 0.36828 0.75768 1.00000
Get direct link