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MgTi3ZnNiO9

Alexandria ALEX

Alex-ID: agm005258669 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
MgTi3ZnNiO9
Alex-ID
agm005258669
Elements
5
Sites
30
Space group
P3 (#143)
Crystal system
trigonal
Volume
316.07
ų
Cell a
5.0989
Å
Cell b
5.0989
Å
Cell c
14.0380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi3ZnNiO9
Mg
2.00 · 6.7%
Ti
6.00 · 20.0%
Zn
2.00 · 6.7%
Ni
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.8812
eV/atom
Corrected total energy
-240.3671
eV
Raw total energy
-223.3979
eV

Electronic Structure

Indirect band gap
3.0867
eV
Direct band gap
3.0939
eV
DOS at Fermi level
0.0000
Total magnetisation
3.8933
μB

Additional Information

Prototype ID

ABCD3E9_12_spg143

Decomposition

MgTi2O5 TiZnNiO4

Computed at

2023-05-15 05:54:03.407001

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: agm005258669).

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 agm005258669
data_agm005258669
_cell_length_a     5.09886
_cell_length_b     5.09886
_cell_length_c     14.03802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       316.06950
_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
  Mg1 Mg 0.33333 0.66667 0.31404 1.00000
  Mg2 Mg 0.00000 0.00000 0.64573 1.00000
  Ti1 Ti 0.00000 0.00000 0.85471 1.00000
  Ti2 Ti 0.66667 0.33333 0.18949 1.00000
  Ti3 Ti 0.33333 0.66667 0.52344 1.00000
  Ti4 Ti 0.33333 0.66667 0.80953 1.00000
  Ti5 Ti 0.00000 0.00000 0.14576 1.00000
  Ti6 Ti 0.66667 0.33333 0.47638 1.00000
  Zn1 Zn 0.66667 0.33333 0.97236 1.00000
  Zn2 Zn 0.33333 0.66667 0.02616 1.00000
  Ni1 Ni 0.00000 0.00000 0.35158 1.00000
  Ni2 Ni 0.66667 0.33333 0.68369 1.00000
  O1 O 0.96232 0.65020 0.08864 1.00000
  O2 O 0.63125 0.98220 0.42079 1.00000
  O3 O 0.29809 0.31598 0.75293 1.00000
  O4 O 0.68788 0.03768 0.08864 1.00000
  O5 O 0.35095 0.36875 0.42079 1.00000
  O6 O 0.01789 0.70191 0.75293 1.00000
  O7 O 0.34980 0.31212 0.08864 1.00000
  O8 O 0.01780 0.64905 0.42079 1.00000
  O9 O 0.68402 0.98211 0.75293 1.00000
  O10 O 0.70337 0.68286 0.24781 1.00000
  O11 O 0.37110 0.01717 0.58024 1.00000
  O12 O 0.03843 0.35012 0.91198 1.00000
  O13 O 0.97949 0.29663 0.24781 1.00000
  O14 O 0.64607 0.62890 0.58024 1.00000
  O15 O 0.31169 0.96157 0.91198 1.00000
  O16 O 0.31714 0.02051 0.24781 1.00000
  O17 O 0.98283 0.35393 0.58024 1.00000
  O18 O 0.64988 0.68831 0.91198 1.00000
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