Navigation

HEAS Data Platform · Materials Science Database

Mg(Zr3Si4)2

Alexandria ALEX

Alex-ID: agm072997069 · Space group: R-3 (#148)

Basic Information

Formula
Mg(Zr3Si4)2
Alex-ID
agm072997069
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
275.08
ų
Cell a
6.9118
Å
Cell b
6.9118
Å
Cell c
6.9118
Å
α angle
68.44
°
β angle
68.44
°
γ angle
68.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Zr3Si4)2
Mg
1.00 · 6.7%
Zr
6.00 · 40.0%
Si
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-0.5850
eV/atom
Corrected total energy
-105.0426
eV
Raw total energy
-105.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
7.1775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

ZrSi2 ZrSi Mg2Si

Computed at

2024-10-06 17:41:37.682927

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: agm072997069).

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 agm072997069
data_agm072997069
_cell_length_a     6.91178
_cell_length_b     6.91178
_cell_length_c     6.91178
_cell_angle_alpha  68.43601
_cell_angle_beta   68.43601
_cell_angle_gamma  68.43601
_cell_volume       275.08267
_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 0.00000 1.00000
  Zr1 Zr 0.15685 0.65708 0.39749 1.00000
  Zr2 Zr 0.39749 0.15685 0.65708 1.00000
  Zr3 Zr 0.65708 0.39749 0.15685 1.00000
  Zr4 Zr 0.84315 0.34292 0.60251 1.00000
  Zr5 Zr 0.60251 0.84315 0.34292 1.00000
  Zr6 Zr 0.34292 0.60251 0.84315 1.00000
  Si1 Si 0.28126 0.28126 0.28126 1.00000
  Si2 Si 0.71874 0.71874 0.71874 1.00000
  Si3 Si 0.83389 0.03701 0.44574 1.00000
  Si4 Si 0.44574 0.83389 0.03701 1.00000
  Si5 Si 0.03701 0.44574 0.83389 1.00000
  Si6 Si 0.16611 0.96299 0.55426 1.00000
  Si7 Si 0.55426 0.16611 0.96299 1.00000
  Si8 Si 0.96299 0.55426 0.16611 1.00000
Get direct link