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Nb4ZnFeCoRhO12

Alexandria ALEX

Alex-ID: agm010547423 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Nb4ZnFeCoRhO12
Alex-ID
agm010547423
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.66
ų
Cell a
5.3991
Å
Cell b
5.7534
Å
Cell c
8.7153
Å
α angle
85.64
°
β angle
101.21
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4ZnFeCoRhO12
Nb
4.00 · 20.0%
Zn
1.00 · 5.0%
Fe
1.00 · 5.0%
Co
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
-2.2525
eV/atom
Corrected total energy
-169.0430
eV
Raw total energy
-156.0085
eV

Electronic Structure

Indirect band gap
0.2088
eV
Direct band gap
0.2936
eV
DOS at Fermi level
2.4263
Total magnetisation
7.9998
μB

Additional Information

Prototype ID

ABCDE4F12_9_spg1

Decomposition

Nb2CoO6 ZnRh Nb2FeO6

Computed at

2024-06-24 11:39:28.051779

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: agm010547423).

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 agm010547423
data_agm010547423
_cell_length_a     5.39915
_cell_length_b     5.75341
_cell_length_c     8.71534
_cell_angle_alpha  85.64264
_cell_angle_beta   101.21390
_cell_angle_gamma  106.42759
_cell_volume       254.65627
_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 0.73133 0.85987 0.56795 1.00000
  Nb2 Nb 0.25784 0.44323 0.08749 1.00000
  Nb3 Nb 0.76900 0.60469 0.91981 1.00000
  Nb4 Nb 0.25475 0.07517 0.39664 1.00000
  Zn1 Zn 0.63996 0.05208 0.16807 1.00000
  Fe1 Fe 0.37957 0.97857 0.81630 1.00000
  Co1 Co 0.12192 0.43676 0.67175 1.00000
  Rh1 Rh 0.97061 0.68536 0.34529 1.00000
  O1 O 0.49488 0.30590 0.25648 1.00000
  O2 O 0.96730 0.87645 0.80424 1.00000
  O3 O 0.02823 0.14786 0.54208 1.00000
  O4 O 0.51351 0.77530 0.01757 1.00000
  O5 O 0.01980 0.67696 0.11676 1.00000
  O6 O 0.49712 0.07999 0.61108 1.00000
  O7 O 0.01456 0.20934 0.21166 1.00000
  O8 O 0.48806 0.64011 0.71726 1.00000
  O9 O 0.48169 0.29549 0.95398 1.00000
  O10 O 0.85982 0.58274 0.55334 1.00000
  O11 O 0.51001 0.87426 0.36310 1.00000
  O12 O 0.00000 0.39987 0.87916 1.00000
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