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MgH12Ir7

Alexandria ALEX

Alex-ID: agm006615744 · Space group: R-3 (#148)

Basic Information

Formula
MgH12Ir7
Alex-ID
agm006615744
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
171.73
ų
Cell a
5.6236
Å
Cell b
5.6236
Å
Cell c
5.6236
Å
α angle
98.24
°
β angle
98.24
°
γ angle
98.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH12Ir7
Mg
1.00 · 5.0%
H
12.00 · 60.0%
Ir
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
0.1641
eV/atom
Corrected total energy
-99.2171
eV
Raw total energy
-99.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_310_spg148

Decomposition

Mg3(H6Ir)2 Ir H2

Computed at

2024-02-26 10:35:18

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: agm006615744).

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 agm006615744
data_agm006615744
_cell_length_a     5.62359
_cell_length_b     5.62359
_cell_length_c     5.62359
_cell_angle_alpha  98.24433
_cell_angle_beta   98.24433
_cell_angle_gamma  98.24433
_cell_volume       171.72955
_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
  H1 H 0.93346 0.34342 0.94214 1.00000
  H2 H 0.65658 0.05786 0.06654 1.00000
  H3 H 0.46648 0.15728 0.37951 1.00000
  H4 H 0.84272 0.62049 0.53352 1.00000
  H5 H 0.05786 0.06654 0.65658 1.00000
  H6 H 0.62049 0.53352 0.84272 1.00000
  H7 H 0.37951 0.46648 0.15728 1.00000
  H8 H 0.94214 0.93346 0.34342 1.00000
  H9 H 0.15728 0.37951 0.46648 1.00000
  H10 H 0.53352 0.84272 0.62049 1.00000
  H11 H 0.34342 0.94214 0.93346 1.00000
  H12 H 0.06654 0.65658 0.05786 1.00000
  Ir1 Ir 0.90889 0.31589 0.62548 1.00000
  Ir2 Ir 0.68411 0.37452 0.09111 1.00000
  Ir3 Ir 0.37452 0.09111 0.68411 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
  Ir5 Ir 0.62548 0.90889 0.31589 1.00000
  Ir6 Ir 0.31589 0.62548 0.90889 1.00000
  Ir7 Ir 0.09111 0.68411 0.37452 1.00000
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