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Mg2H4Ir

Alexandria ALEX

Alex-ID: agm005859617 · Space group: P2_1/m (#11)

Basic Information

Formula
Mg2H4Ir
Alex-ID
agm005859617
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
149.88
ų
Cell a
4.8802
Å
Cell b
4.5564
Å
Cell c
8.0325
Å
α angle
90.00
°
β angle
122.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H4Ir
Mg
4.00 · 28.6%
H
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.3218
eV/atom
Corrected total energy
-54.5231
eV
Raw total energy
-54.5231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
2.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_317_spg11

Decomposition

Mg2H4Ir

Computed at

2023-07-10 09:22:31.754728

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: agm005859617).

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 agm005859617
data_agm005859617
_cell_length_a     4.88019
_cell_length_b     4.55640
_cell_length_c     8.03246
_cell_angle_alpha  90.00001
_cell_angle_beta   122.94956
_cell_angle_gamma  90.00000
_cell_volume       149.88101
_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 0.25259 0.25000 0.00639 1.00000
  Mg2 Mg 0.74741 0.75000 0.99361 1.00000
  Mg3 Mg 0.19908 0.75000 0.46823 1.00000
  Mg4 Mg 0.80092 0.25000 0.53177 1.00000
  H1 H 0.71399 0.49166 0.24600 1.00000
  H2 H 0.77188 0.25000 0.99203 1.00000
  H3 H 0.22812 0.75000 0.00797 1.00000
  H4 H 0.71399 0.00834 0.24600 1.00000
  H5 H 0.65880 0.75000 0.70602 1.00000
  H6 H 0.28601 0.99166 0.75400 1.00000
  H7 H 0.28601 0.50834 0.75400 1.00000
  H8 H 0.34120 0.25000 0.29398 1.00000
  Ir1 Ir 0.95886 0.25000 0.23799 1.00000
  Ir2 Ir 0.04114 0.75000 0.76201 1.00000
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