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Mg2ZnH6Ir

Alexandria ALEX

Alex-ID: agm007239957 · Space group: P1 (#1)

Basic Information

Formula
Mg2ZnH6Ir
Alex-ID
agm007239957
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.31
ų
Cell a
4.7608
Å
Cell b
5.2118
Å
Cell c
6.7918
Å
α angle
110.05
°
β angle
132.83
°
γ angle
63.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnH6Ir
Mg
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-34.7862
eV
Raw total energy
-34.7862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_804_spg1

Decomposition

Mg2H5Ir Mg2H7Ir Zn

Computed at

2024-03-26 06:07:52.128122

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: agm007239957).

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 agm007239957
data_agm007239957
_cell_length_a     4.76078
_cell_length_b     5.21184
_cell_length_c     6.79178
_cell_angle_alpha  110.04683
_cell_angle_beta   132.82993
_cell_angle_gamma  63.39129
_cell_volume       110.31037
_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 0.60946 0.25128 0.39289 1.00000
  Mg2 Mg 0.49219 0.28980 0.81268 1.00000
  Zn1 Zn 0.23492 0.94426 0.35924 1.00000
  H1 H 0.43110 0.59676 0.17325 1.00000
  H2 H 0.13736 0.20804 0.86757 1.00000
  H3 H 0.47888 0.58576 0.64841 1.00000
  H4 H 0.97527 0.67481 0.72226 1.00000
  H5 H 0.74562 0.90419 0.98260 1.00000
  H6 H 0.93546 0.48628 0.12844 1.00000
  Ir1 Ir 0.96473 0.55985 0.91970 1.00000
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