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Mg2ZrI

Alexandria ALEX

Alex-ID: agm002851260 · Space group: I-42d (#122)

Basic Information

Formula
Mg2ZrI
Alex-ID
agm002851260
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
208.68
ų
Cell a
8.3699
Å
Cell b
8.3699
Å
Cell c
6.6257
Å
α angle
50.83
°
β angle
50.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZrI
I
2.00 · 25.0%
Mg
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7232
eV/atom
Formation energy
0.3181
eV/atom
Corrected total energy
-24.0300
eV
Raw total energy
-24.0300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg2Zr MgZr MgI2

Computed at

2017-01-03 19:13:29

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: agm002851260).

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 agm002851260
data_agm002851260
_cell_length_a     8.36990
_cell_length_b     8.36990
_cell_length_c     6.62575
_cell_angle_alpha  50.83028
_cell_angle_beta   50.83028
_cell_angle_gamma  90.00000
_cell_volume       208.67642
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.63496 0.12500 0.25000 1.00000
  Mg2 Mg 0.11504 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.36504 0.75000 1.00000
  Mg4 Mg 0.87500 0.88496 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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