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Mg4(HIr)3

Alexandria ALEX

Alex-ID: agm006138577 · Space group: Cm (#8)

Basic Information

Formula
Mg4(HIr)3
Alex-ID
agm006138577
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.98
ų
Cell a
4.8887
Å
Cell b
4.8840
Å
Cell c
5.6159
Å
α angle
96.34
°
β angle
96.37
°
γ angle
105.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4(HIr)3
Mg
4.00 · 40.0%
H
3.00 · 30.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1160
eV/atom
Formation energy
-0.2983
eV/atom
Corrected total energy
-45.6640
eV
Raw total energy
-45.6640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
1.0459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_34_spg8

Decomposition

Mg3H5Ir2 Mg2H2Ir MgIr

Computed at

2023-07-26 21:24:29.559752

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: agm006138577).

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 agm006138577
data_agm006138577
_cell_length_a     4.88870
_cell_length_b     4.88395
_cell_length_c     5.61589
_cell_angle_alpha  96.33862
_cell_angle_beta   96.36659
_cell_angle_gamma  105.58263
_cell_volume       126.97707
_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 0.22969 0.23427 0.11957 1.00000
  Mg2 Mg 0.64617 0.49651 0.61703 1.00000
  Mg3 Mg 0.79222 0.67232 0.12124 1.00000
  Mg4 Mg 0.05229 0.09080 0.61526 1.00000
  H1 H 0.70580 0.14912 0.23865 1.00000
  H2 H 0.18323 0.62739 0.52805 1.00000
  H3 H 0.23278 0.67463 0.15786 1.00000
  Ir1 Ir 0.46280 0.90639 0.40638 1.00000
  Ir2 Ir 0.66920 0.11175 0.91182 1.00000
  Ir3 Ir 0.21396 0.65783 0.84121 1.00000
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