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Mg3H3Ir4

Alexandria ALEX

Alex-ID: agm006138488 · Space group: P1 (#1)

Basic Information

Formula
Mg3H3Ir4
Alex-ID
agm006138488
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.52
ų
Cell a
5.4105
Å
Cell b
4.8470
Å
Cell c
5.6873
Å
α angle
91.65
°
β angle
105.78
°
γ angle
116.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H3Ir4
Mg
3.00 · 30.0%
H
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.2369
eV/atom
Corrected total energy
-52.3159
eV
Raw total energy
-52.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_31_spg1

Decomposition

Mg3H5Ir2 Mg2Ir3 MgIr3

Computed at

2023-07-26 21:24:35.267741

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: agm006138488).

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 agm006138488
data_agm006138488
_cell_length_a     5.41054
_cell_length_b     4.84698
_cell_length_c     5.68727
_cell_angle_alpha  91.64637
_cell_angle_beta   105.78445
_cell_angle_gamma  116.46939
_cell_volume       126.51581
_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 0.25094 0.10548 0.41002 1.00000
  Mg2 Mg 0.65773 0.99440 0.04286 1.00000
  Mg3 Mg 0.73287 0.99255 0.57123 1.00000
  H1 H 0.37812 0.35087 0.76818 1.00000
  H2 H 0.18583 0.77776 0.91479 1.00000
  H3 H 0.37137 0.35652 0.12892 1.00000
  Ir1 Ir 0.18530 0.56402 0.17236 1.00000
  Ir2 Ir 0.74550 0.52430 0.80658 1.00000
  Ir3 Ir 0.18754 0.56911 0.64987 1.00000
  Ir4 Ir 0.74580 0.54004 0.29817 1.00000
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