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MnZnCdFe4NiO12

Alexandria ALEX

Alex-ID: agm010468412 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnZnCdFe4NiO12
Alex-ID
agm010468412
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.87
ų
Cell a
5.1538
Å
Cell b
5.4863
Å
Cell c
9.2501
Å
α angle
69.71
°
β angle
105.27
°
γ angle
117.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnCdFe4NiO12
Mn
1.00 · 5.0%
Zn
1.00 · 5.0%
Cd
1.00 · 5.0%
Fe
4.00 · 20.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-1.5478
eV/atom
Corrected total energy
-141.4605
eV
Raw total energy
-118.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
9.5819
Total magnetisation
22.9965
μB

Additional Information

Prototype ID

ABCDE4F12_2_spg1

Decomposition

MnNiO3 ZnCd3(FeO2)8 Mn3Cd2O8 MnZnNiO4 NiO8 Fe2O3

Computed at

2024-07-11 19:11:12.155657

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: agm010468412).

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 agm010468412
data_agm010468412
_cell_length_a     5.15377
_cell_length_b     5.48627
_cell_length_c     9.25011
_cell_angle_alpha  69.70834
_cell_angle_beta   105.27062
_cell_angle_gamma  117.52546
_cell_volume       215.86862
_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
  Mn1 Mn 0.98416 0.64399 0.32116 1.00000
  Zn1 Zn 0.44571 0.08337 0.81912 1.00000
  Cd1 Cd 0.04075 0.40994 0.68818 1.00000
  Fe1 Fe 0.71206 0.87732 0.57004 1.00000
  Fe2 Fe 0.24093 0.37968 0.08436 1.00000
  Fe3 Fe 0.76986 0.61068 0.92654 1.00000
  Fe4 Fe 0.27961 0.14482 0.42380 1.00000
  Ni1 Ni 0.53417 0.88538 0.17343 1.00000
  O1 O 0.54556 0.47888 0.27892 1.00000
  O2 O 0.00205 0.93840 0.78012 1.00000
  O3 O 0.01342 0.28643 0.45331 1.00000
  O4 O 0.54211 0.76592 0.97466 1.00000
  O5 O 0.07378 0.62813 0.13336 1.00000
  O6 O 0.53645 0.09563 0.61544 1.00000
  O7 O 0.98818 0.02736 0.22023 1.00000
  O8 O 0.51784 0.52083 0.72269 1.00000
  O9 O 0.47476 0.23580 0.02857 1.00000
  O10 O 0.94893 0.74799 0.49996 1.00000
  O11 O 0.40878 0.86425 0.37495 1.00000
  O12 O 0.94090 0.37519 0.91113 1.00000
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