Navigation

HEAS Data Platform · Materials Science Database

Mg(ZnH3)2

Alexandria ALEX

Alex-ID: agm007290772 · Space group: C2/m (#12)

Basic Information

Formula
Mg(ZnH3)2
Alex-ID
agm007290772
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.07
ų
Cell a
4.7727
Å
Cell b
4.7727
Å
Cell c
4.8466
Å
α angle
77.72
°
β angle
77.72
°
γ angle
83.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnH3)2
Mg
1.00 · 11.1%
Zn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-23.0794
eV
Raw total energy
-23.0794
eV

Electronic Structure

Indirect band gap
2.3778
eV
Direct band gap
2.9736
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4333_spg2

Decomposition

MgH6 Zn

Computed at

2024-02-07 22:45:48

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: agm007290772).

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 agm007290772
data_agm007290772
_cell_length_a     4.77271
_cell_length_b     4.77271
_cell_length_c     4.84663
_cell_angle_alpha  77.71536
_cell_angle_beta   77.71536
_cell_angle_gamma  83.06236
_cell_volume       105.07206
_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 0.50000 1.00000
  Zn1 Zn 0.79144 0.20856 0.00000 1.00000
  Zn2 Zn 0.20856 0.79144 0.00000 1.00000
  H1 H 0.17772 0.63130 0.32732 1.00000
  H2 H 0.36870 0.82228 0.67268 1.00000
  H3 H 0.82228 0.36870 0.67268 1.00000
  H4 H 0.63130 0.17772 0.32732 1.00000
  H5 H 0.15570 0.15570 0.07385 1.00000
  H6 H 0.84430 0.84430 0.92615 1.00000
Get direct link