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Mg2H5Ir2

Alexandria ALEX

Alex-ID: agm006138403 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2H5Ir2
Alex-ID
agm006138403
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.63
ų
Cell a
4.8066
Å
Cell b
4.8059
Å
Cell c
4.8061
Å
α angle
117.05
°
β angle
95.16
°
γ angle
117.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5Ir2
Mg
2.00 · 22.2%
H
5.00 · 55.6%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.2972
eV/atom
Corrected total energy
-39.7847
eV
Raw total energy
-39.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_191_spg1

Decomposition

Mg3H5Ir2 MgIr3 Mg3(H6Ir)2

Computed at

2023-07-26 21:28:08.487033

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: agm006138403).

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 agm006138403
data_agm006138403
_cell_length_a     4.80663
_cell_length_b     4.80590
_cell_length_c     4.80610
_cell_angle_alpha  117.05424
_cell_angle_beta   95.15984
_cell_angle_gamma  117.07461
_cell_volume       81.63223
_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 0.36718 0.73605 0.30270 1.00000
  Mg2 Mg 0.86812 0.73724 0.80308 1.00000
  H1 H 0.86809 0.23697 0.30276 1.00000
  H2 H 0.86716 0.23650 0.80181 1.00000
  H3 H 0.86759 0.73689 0.30260 1.00000
  H4 H 0.36857 0.23683 0.30323 1.00000
  H5 H 0.36842 0.73690 0.80327 1.00000
  Ir1 Ir 0.14107 0.23688 0.57575 1.00000
  Ir2 Ir 0.59501 0.23688 0.02969 1.00000
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