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NbZn(FeO3)2

Alexandria ALEX

Alex-ID: agm004950722 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NbZn(FeO3)2
Alex-ID
agm004950722
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.01
ų
Cell a
5.1600
Å
Cell b
5.1615
Å
Cell c
5.7423
Å
α angle
61.76
°
β angle
61.14
°
γ angle
60.66
°

Composition

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

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
-2.0400
eV/atom
Corrected total energy
-78.4228
eV
Raw total energy
-68.7430
eV

Electronic Structure

Indirect band gap
1.8916
eV
Direct band gap
1.9519
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0002
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NbFeO4 Fe2O3 Nb2Fe4O9 ZnO

Computed at

2022-07-29 21:51:26.970141

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: agm004950722).

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 agm004950722
data_agm004950722
_cell_length_a     5.15996
_cell_length_b     5.16151
_cell_length_c     5.74226
_cell_angle_alpha  61.76006
_cell_angle_beta   61.14281
_cell_angle_gamma  60.66436
_cell_volume       111.01415
_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 0.32092 0.31355 0.05260 1.00000
  Zn1 Zn 0.80191 0.79280 0.62689 1.00000
  Fe1 Fe 0.51837 0.52245 0.43576 1.00000
  Fe2 Fe 0.01296 0.01155 0.96255 1.00000
  O1 O 0.61117 0.22769 0.21859 1.00000
  O2 O 0.20776 0.93630 0.22999 1.00000
  O3 O 0.93040 0.61085 0.21795 1.00000
  O4 O 0.39372 0.73697 0.75685 1.00000
  O5 O 0.73480 0.11846 0.76201 1.00000
  O6 O 0.12960 0.39100 0.75200 1.00000
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