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Mg2Ti4MnZnO12

Alexandria ALEX

Alex-ID: agm010409241 · Space group: P1 (#1)

Basic Information

Formula
Mg2Ti4MnZnO12
Alex-ID
agm010409241
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.29
ų
Cell a
5.1322
Å
Cell b
5.5699
Å
Cell c
9.1545
Å
α angle
69.44
°
β angle
73.74
°
γ angle
62.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti4MnZnO12
Mg
2.00 · 10.0%
Ti
4.00 · 20.0%
Mn
1.00 · 5.0%
Zn
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-3.1214
eV/atom
Corrected total energy
-167.1424
eV
Raw total energy
-157.0341
eV

Electronic Structure

Indirect band gap
2.3250
eV
Direct band gap
2.3896
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D4E12_60_spg1

Decomposition

MgTi2O5 MgTiO3 TiMnO3 ZnO

Computed at

2025-02-05 20:25:13

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: agm010409241).

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 agm010409241
data_agm010409241
_cell_length_a     5.13220
_cell_length_b     5.56995
_cell_length_c     9.15449
_cell_angle_alpha  69.43892
_cell_angle_beta   73.73975
_cell_angle_gamma  62.58340
_cell_volume       215.28665
_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 0.53107 0.11533 0.82139 1.00000
  Mg2 Mg 0.96696 0.38965 0.67570 1.00000
  Ti1 Ti 0.28336 0.86092 0.57563 1.00000
  Ti2 Ti 0.78214 0.36325 0.06902 1.00000
  Ti3 Ti 0.21318 0.64052 0.92565 1.00000
  Ti4 Ti 0.72098 0.13520 0.42986 1.00000
  Mn1 Mn 0.46270 0.89404 0.18100 1.00000
  Zn1 Zn 0.04268 0.59549 0.32064 1.00000
  O1 O 0.77254 0.45245 0.28203 1.00000
  O2 O 0.26539 0.95899 0.78167 1.00000
  O3 O 0.30139 0.26325 0.47742 1.00000
  O4 O 0.79964 0.76335 0.97175 1.00000
  O5 O 0.32456 0.62055 0.11117 1.00000
  O6 O 0.82334 0.13019 0.61314 1.00000
  O7 O 0.74085 0.04642 0.21867 1.00000
  O8 O 0.23226 0.54269 0.71877 1.00000
  O9 O 0.19608 0.24267 0.01824 1.00000
  O10 O 0.69670 0.73950 0.52704 1.00000
  O11 O 0.16976 0.87275 0.39477 1.00000
  O12 O 0.67441 0.37279 0.88644 1.00000
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