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Mg2Ti2O5

Alexandria ALEX

Alex-ID: agm005523751 · Space group: Ima2 (#46)

Basic Information

Formula
Mg2Ti2O5
Alex-ID
agm005523751
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
207.76
ų
Cell a
7.7043
Å
Cell b
7.7043
Å
Cell c
7.7043
Å
α angle
137.60
°
β angle
137.02
°
γ angle
61.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti2O5
Mg
4.00 · 22.2%
O
10.00 · 55.6%
Ti
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2304
eV/atom
Formation energy
-2.9789
eV/atom
Corrected total energy
-141.1595
eV
Raw total energy
-134.1366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.7280
Total magnetisation
3.9860
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Mg2TiO4 TiO

Computed at

2023-08-12 04:56:54

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: agm005523751).

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 agm005523751
data_agm005523751
_cell_length_a     7.70429
_cell_length_b     7.70429
_cell_length_c     7.70429
_cell_angle_alpha  137.59527
_cell_angle_beta   137.02432
_cell_angle_gamma  61.96292
_cell_volume       207.75607
_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 0.44902 0.82816 0.51555 1.00000
  Mg2 Mg 0.68740 0.17184 0.62087 1.00000
  Mg3 Mg 0.94902 0.43347 0.62087 1.00000
  Mg4 Mg 0.18740 0.56653 0.51555 1.00000
  O1 O 0.70685 0.80450 0.45003 1.00000
  O2 O 0.64553 0.19550 0.90235 1.00000
  O3 O 0.20685 0.75682 0.90235 1.00000
  O4 O 0.14553 0.24318 0.45003 1.00000
  O5 O 0.77635 0.73175 0.79887 1.00000
  O6 O 0.06712 0.26825 0.04460 1.00000
  O7 O 0.27635 0.47748 0.04460 1.00000
  O8 O 0.56712 0.52252 0.79887 1.00000
  O9 O 0.19029 0.86082 0.55110 1.00000
  O10 O 0.69029 0.13918 0.32947 1.00000
  Ti1 Ti 0.97920 0.00000 0.97920 1.00000
  Ti2 Ti 0.47920 0.50000 0.97920 1.00000
  Ti3 Ti 0.83424 0.81183 0.14607 1.00000
  Ti4 Ti 0.33424 0.18817 0.02241 1.00000
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