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MgSc(H3Ir)2

Alexandria ALEX

Alex-ID: agm007474111 · Space group: C2/c (#15)

Basic Information

Formula
MgSc(H3Ir)2
Alex-ID
agm007474111
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
179.70
ų
Cell a
5.6788
Å
Cell b
5.6788
Å
Cell c
5.9506
Å
α angle
78.52
°
β angle
78.52
°
γ angle
100.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc(H3Ir)2
Mg
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-97.8525
eV
Raw total energy
-97.8525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Mg3(H6Ir)2 ScH3Ir ScIr2

Computed at

2024-03-05 16:34:08.664528

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: agm007474111).

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 agm007474111
data_agm007474111
_cell_length_a     5.67879
_cell_length_b     5.67879
_cell_length_c     5.95060
_cell_angle_alpha  78.52434
_cell_angle_beta   78.52434
_cell_angle_gamma  99.99849
_cell_volume       179.70444
_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 0.84674 0.15326 0.25000 1.00000
  Mg2 Mg 0.15326 0.84674 0.75000 1.00000
  Sc1 Sc 0.40219 0.59781 0.25000 1.00000
  Sc2 Sc 0.59781 0.40219 0.75000 1.00000
  H1 H 0.45149 0.93127 0.38031 1.00000
  H2 H 0.06873 0.54851 0.11969 1.00000
  H3 H 0.54851 0.06873 0.61969 1.00000
  H4 H 0.93127 0.45149 0.88031 1.00000
  H5 H 0.19911 0.19543 0.43239 1.00000
  H6 H 0.80457 0.80089 0.06761 1.00000
  H7 H 0.80089 0.80457 0.56761 1.00000
  H8 H 0.19543 0.19911 0.93239 1.00000
  H9 H 0.56268 0.32685 0.11305 1.00000
  H10 H 0.67315 0.43732 0.38695 1.00000
  H11 H 0.43732 0.67315 0.88695 1.00000
  H12 H 0.32685 0.56268 0.61305 1.00000
  Ir1 Ir 0.07701 0.32972 0.67910 1.00000
  Ir2 Ir 0.67028 0.92299 0.82090 1.00000
  Ir3 Ir 0.92299 0.67028 0.32090 1.00000
  Ir4 Ir 0.32972 0.07701 0.17910 1.00000
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