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MgZn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007394606 · Space group: P1 (#1)

Basic Information

Formula
MgZn(H3Ir)2
Alex-ID
agm007394606
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
86.57
ų
Cell a
4.6886
Å
Cell b
4.6712
Å
Cell c
4.6709
Å
α angle
68.64
°
β angle
87.18
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn(H3Ir)2
Mg
1.00 · 10.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.1808
eV/atom
Corrected total energy
-41.8417
eV
Raw total energy
-41.8417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6253
eV
DOS at Fermi level
0.3109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_624_spg1

Decomposition

ZnIr Zn2H5Ir Mg3(H6Ir)2 Ir

Computed at

2024-03-15 22:12:59.326900

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: agm007394606).

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 agm007394606
data_agm007394606
_cell_length_a     4.68856
_cell_length_b     4.67125
_cell_length_c     4.67088
_cell_angle_alpha  68.64015
_cell_angle_beta   87.17871
_cell_angle_gamma  66.16678
_cell_volume       86.56988
_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 0.32608 0.53061 0.68423 1.00000
  Zn1 Zn 0.10364 0.01906 0.96111 1.00000
  H1 H 0.24599 0.52741 0.23051 1.00000
  H2 H 0.76497 0.57733 0.53286 1.00000
  H3 H 0.80362 0.07727 0.39207 1.00000
  H4 H 0.67085 0.54544 0.08033 1.00000
  H5 H 0.64056 0.05913 0.96537 1.00000
  H6 H 0.41007 0.00324 0.39359 1.00000
  Ir1 Ir 0.69247 0.84543 0.74149 1.00000
  Ir2 Ir 0.03923 0.30299 0.35539 1.00000
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