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MgH8Ir2S

Alexandria ALEX

Alex-ID: agm007197896 · Space group: R-3 (#148)

Basic Information

Formula
MgH8Ir2S
Alex-ID
agm007197896
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
120.19
ų
Cell a
6.0474
Å
Cell b
6.0474
Å
Cell c
6.0474
Å
α angle
50.20
°
β angle
50.20
°
γ angle
50.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH8Ir2S
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
-0.0231
eV/atom
Corrected total energy
-49.6394
eV
Raw total energy
-48.9759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

H3S Mg3(H6Ir)2 Ir H2

Computed at

2024-03-05 22:16:34.078646

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: agm007197896).

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 agm007197896
data_agm007197896
_cell_length_a     6.04744
_cell_length_b     6.04744
_cell_length_c     6.04744
_cell_angle_alpha  50.19865
_cell_angle_beta   50.19865
_cell_angle_gamma  50.19865
_cell_volume       120.18653
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76934 0.76934 0.76934 1.00000
  H2 H 0.68919 0.03136 0.43722 1.00000
  H3 H 0.23066 0.23066 0.23066 1.00000
  H4 H 0.43722 0.68919 0.03136 1.00000
  H5 H 0.56278 0.31081 0.96864 1.00000
  H6 H 0.03136 0.43722 0.68919 1.00000
  H7 H 0.96864 0.56278 0.31081 1.00000
  H8 H 0.31081 0.96864 0.56278 1.00000
  Ir1 Ir 0.66867 0.66867 0.66867 1.00000
  Ir2 Ir 0.33133 0.33133 0.33133 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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