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MgH12Ir3Rh2

Alexandria ALEX

Alex-ID: agm006685752 · Space group: R-3m (#166)

Basic Information

Formula
MgH12Ir3Rh2
Alex-ID
agm006685752
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.74
ų
Cell a
5.8191
Å
Cell b
5.8191
Å
Cell c
5.8191
Å
α angle
59.50
°
β angle
59.50
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH12Ir3Rh2
Mg
1.00 · 5.6%
H
12.00 · 66.7%
Ir
3.00 · 16.7%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-81.4107
eV
Raw total energy
-81.4107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_98_spg166

Decomposition

H8Rh3 Mg3(H6Ir)2 Ir H2

Computed at

2024-08-07 18:10:27.605416

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: agm006685752).

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 agm006685752
data_agm006685752
_cell_length_a     5.81914
_cell_length_b     5.81914
_cell_length_c     5.81914
_cell_angle_alpha  59.49560
_cell_angle_beta   59.49560
_cell_angle_gamma  59.49560
_cell_volume       137.73713
_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 0.71090 0.21391 0.71090 1.00000
  H2 H 0.16278 0.53028 0.16278 1.00000
  H3 H 0.53028 0.16278 0.16278 1.00000
  H4 H 0.21391 0.71090 0.71090 1.00000
  H5 H 0.16278 0.16278 0.53028 1.00000
  H6 H 0.71090 0.71090 0.21391 1.00000
  H7 H 0.28910 0.78609 0.28910 1.00000
  H8 H 0.83722 0.46972 0.83722 1.00000
  H9 H 0.46972 0.83722 0.83722 1.00000
  H10 H 0.78609 0.28910 0.28910 1.00000
  H11 H 0.83722 0.83722 0.46972 1.00000
  H12 H 0.28910 0.28910 0.78609 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.36652 0.36652 0.36652 1.00000
  Rh2 Rh 0.63348 0.63348 0.63348 1.00000
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