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MgH4Ir2Rh

Alexandria ALEX

Alex-ID: agm007461520 · Space group: I-42m (#121)

Basic Information

Formula
MgH4Ir2Rh
Alex-ID
agm007461520
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
75.41
ų
Cell a
5.2398
Å
Cell b
5.2383
Å
Cell c
4.1740
Å
α angle
66.54
°
β angle
66.51
°
γ angle
46.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH4Ir2Rh
Mg
1.00 · 12.5%
H
4.00 · 50.0%
Ir
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2506
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-40.0571
eV
Raw total energy
-40.0571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
6.6876
Total magnetisation
0.4876
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Ir4Rh3 Mg3(H6Ir)2

Computed at

2024-03-15 17:49:34.602866

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: agm007461520).

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 agm007461520
data_agm007461520
_cell_length_a     5.23984
_cell_length_b     5.23833
_cell_length_c     4.17402
_cell_angle_alpha  66.54364
_cell_angle_beta   66.50576
_cell_angle_gamma  46.95060
_cell_volume       75.41473
_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 0.00014 0.00014 0.99986 1.00000
  H1 H 0.86568 0.41500 0.13432 1.00000
  H2 H 0.58622 0.13328 0.86672 1.00000
  H3 H 0.13328 0.58622 0.41378 1.00000
  H4 H 0.41500 0.86568 0.58500 1.00000
  Ir1 Ir 0.74985 0.74985 0.75015 1.00000
  Ir2 Ir 0.24985 0.24985 0.25015 1.00000
  Rh1 Rh 0.49969 0.49969 0.50031 1.00000
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