Navigation

HEAS Data Platform · Materials Science Database

Mg2Ti(AuO2)3

Alexandria ALEX

Alex-ID: agm017632115 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Ti(AuO2)3
Alex-ID
agm017632115
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.48
ų
Cell a
5.3518
Å
Cell b
5.3518
Å
Cell c
6.3995
Å
α angle
81.96
°
β angle
81.96
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti(AuO2)3
Mg
2.00 · 16.7%
Ti
1.00 · 8.3%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0560
eV/atom
Corrected total energy
-75.3369
eV
Raw total energy
-71.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_550_spg2

Decomposition

Mg2Ti(AuO2)3

Computed at

2024-10-01 13:39:25.311804

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: agm017632115).

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 agm017632115
data_agm017632115
_cell_length_a     5.35183
_cell_length_b     5.35183
_cell_length_c     6.39948
_cell_angle_alpha  81.96349
_cell_angle_beta   81.96349
_cell_angle_gamma  119.95644
_cell_volume       152.48180
_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 0.33336 0.66664 0.00000 1.00000
  Mg2 Mg 0.66664 0.33336 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16193 0.83807 0.50000 1.00000
  Au2 Au 0.83807 0.16193 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26158 0.94346 0.16774 1.00000
  O2 O 0.37293 0.37293 0.83209 1.00000
  O3 O 0.73842 0.05654 0.83226 1.00000
  O4 O 0.94346 0.26158 0.16774 1.00000
  O5 O 0.62707 0.62707 0.16791 1.00000
  O6 O 0.05654 0.73842 0.83226 1.00000
Get direct link