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Mg2Zr3Ti

Alexandria ALEX

Alex-ID: agm033504813 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg2Zr3Ti
Alex-ID
agm033504813
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.35
ų
Cell a
3.1097
Å
Cell b
3.1097
Å
Cell c
13.4799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zr3Ti
Mg
2.00 · 33.3%
Zr
3.00 · 50.0%
Ti
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-36.5760
eV
Raw total energy
-36.5760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.9425
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Mg3Zr4 Zr Ti

Computed at

2025-04-13 16:35:23

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: agm033504813).

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 agm033504813
data_agm033504813
_cell_length_a     3.10969
_cell_length_b     3.10969
_cell_length_c     13.47992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.35305
_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 0.00000 0.00000 0.83075 1.00000
  Mg2 Mg 0.00000 0.00000 0.16925 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.65081 1.00000
  Zr3 Zr 0.50000 0.50000 0.34919 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
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