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MgZr2

Alexandria ALEX

Alex-ID: agm003198101 · Space group: C2/m (#12)

Basic Information

Formula
MgZr2
Alex-ID
agm003198101
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.09
ų
Cell a
6.1571
Å
Cell b
6.1571
Å
Cell c
12.2812
Å
α angle
141.81
°
β angle
141.81
°
γ angle
30.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr2
Mg
2.00 · 33.3%
Zr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-37.1736
eV
Raw total energy
-37.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
6.5358
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Mg3Zr4 Zr

Computed at

2021-12-03 03:21:25.135104

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: agm003198101).

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 agm003198101
data_agm003198101
_cell_length_a     6.15712
_cell_length_b     6.15712
_cell_length_c     12.28117
_cell_angle_alpha  141.81455
_cell_angle_beta   141.81455
_cell_angle_gamma  30.51886
_cell_volume       137.09014
_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 0.65565 0.65565 0.31972 1.00000
  Mg2 Mg 0.78879 0.78879 0.06917 1.00000
  Zr1 Zr 0.99709 0.99709 0.98557 1.00000
  Zr2 Zr 0.12179 0.12179 0.73654 1.00000
  Zr3 Zr 0.32265 0.32265 0.65234 1.00000
  Zr4 Zr 0.44736 0.44736 0.40332 1.00000
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