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Mg2CuH6Ir

Alexandria ALEX

Alex-ID: agm008165652 · Space group: R-3m (#166)

Basic Information

Formula
Mg2CuH6Ir
Alex-ID
agm008165652
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.14
ų
Cell a
10.3931
Å
Cell b
10.3931
Å
Cell c
10.3931
Å
α angle
25.57
°
β angle
25.57
°
γ angle
25.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuH6Ir
Mg
4.00 · 20.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-73.7815
eV
Raw total energy
-73.7814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1519
eV
DOS at Fermi level
3.7814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_94_spg166

Decomposition

Mg2H7Ir Mg2H5Ir Cu

Computed at

2024-10-22 09:02:29.885803

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: agm008165652).

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 agm008165652
data_agm008165652
_cell_length_a     10.39312
_cell_length_b     10.39312
_cell_length_c     10.39312
_cell_angle_alpha  25.57171
_cell_angle_beta   25.57171
_cell_angle_gamma  25.57171
_cell_volume       184.14354
_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 0.87222 0.87222 0.87222 1.00000
  Mg2 Mg 0.12778 0.12778 0.12778 1.00000
  Mg3 Mg 0.70364 0.70364 0.70364 1.00000
  Mg4 Mg 0.29636 0.29636 0.29636 1.00000
  Cu1 Cu 0.58840 0.58840 0.58840 1.00000
  Cu2 Cu 0.41160 0.41160 0.41160 1.00000
  H1 H 0.36923 0.36923 0.87082 1.00000
  H2 H 0.36923 0.87082 0.36923 1.00000
  H3 H 0.87082 0.36923 0.36923 1.00000
  H4 H 0.63077 0.63077 0.12918 1.00000
  H5 H 0.63077 0.12918 0.63077 1.00000
  H6 H 0.12918 0.63077 0.63077 1.00000
  H7 H 0.20246 0.20246 0.71051 1.00000
  H8 H 0.20246 0.71051 0.20246 1.00000
  H9 H 0.71051 0.20246 0.20246 1.00000
  H10 H 0.79754 0.79754 0.28949 1.00000
  H11 H 0.79754 0.28949 0.79754 1.00000
  H12 H 0.28949 0.79754 0.79754 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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