Navigation

HEAS Data Platform · Materials Science Database

MgZn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007704178 · Space group: C2/c (#15)

Basic Information

Formula
MgZn(H3Ir)2
Alex-ID
agm007704178
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
184.68
ų
Cell a
6.4756
Å
Cell b
6.4756
Å
Cell c
4.8067
Å
α angle
77.90
°
β angle
77.90
°
γ angle
103.23
°

Composition

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

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-83.8996
eV
Raw total energy
-83.8996
eV

Electronic Structure

Indirect band gap
0.7456
eV
Direct band gap
1.1118
eV
DOS at Fermi level
-0.0956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_574_spg15

Decomposition

ZnIr Zn2H5Ir Mg3(H6Ir)2 Ir

Computed at

2024-03-05 16:54:08.037616

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: agm007704178).

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 agm007704178
data_agm007704178
_cell_length_a     6.47558
_cell_length_b     6.47558
_cell_length_c     4.80666
_cell_angle_alpha  77.89516
_cell_angle_beta   77.89516
_cell_angle_gamma  103.23130
_cell_volume       184.67990
_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 0.88595 0.11405 0.25000 1.00000
  Mg2 Mg 0.11405 0.88595 0.75000 1.00000
  Zn1 Zn 0.30312 0.69688 0.25000 1.00000
  Zn2 Zn 0.69688 0.30312 0.75000 1.00000
  H1 H 0.42509 0.03526 0.40561 1.00000
  H2 H 0.96474 0.57491 0.09439 1.00000
  H3 H 0.57491 0.96474 0.59439 1.00000
  H4 H 0.03526 0.42509 0.90561 1.00000
  H5 H 0.20536 0.29686 0.26657 1.00000
  H6 H 0.70314 0.79464 0.23343 1.00000
  H7 H 0.79464 0.70314 0.73343 1.00000
  H8 H 0.29686 0.20536 0.76657 1.00000
  H9 H 0.51194 0.33705 0.07420 1.00000
  H10 H 0.66295 0.48806 0.42580 1.00000
  H11 H 0.48806 0.66295 0.92580 1.00000
  H12 H 0.33705 0.51194 0.57420 1.00000
  Ir1 Ir 0.10346 0.31843 0.64072 1.00000
  Ir2 Ir 0.68157 0.89654 0.85928 1.00000
  Ir3 Ir 0.89654 0.68157 0.35928 1.00000
  Ir4 Ir 0.31843 0.10346 0.14072 1.00000
Get direct link