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SrMg2ZnH8

Alexandria ALEX

Alex-ID: agm007455301 · Space group: C2/m (#12)

Basic Information

Formula
SrMg2ZnH8
Alex-ID
agm007455301
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.58
ų
Cell a
4.9756
Å
Cell b
4.9756
Å
Cell c
6.7400
Å
α angle
68.91
°
β angle
68.91
°
γ angle
56.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2ZnH8
Sr
1.00 · 8.3%
Mg
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-34.4437
eV
Raw total energy
-34.4437
eV

Electronic Structure

Indirect band gap
1.5907
eV
Direct band gap
2.0114
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

SrZnH4 MgH2

Computed at

2024-02-08 22:12:58

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: agm007455301).

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 agm007455301
data_agm007455301
_cell_length_a     4.97560
_cell_length_b     4.97560
_cell_length_c     6.74003
_cell_angle_alpha  68.91130
_cell_angle_beta   68.91130
_cell_angle_gamma  56.92977
_cell_volume       127.58077
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.68348 0.68348 0.88394 1.00000
  Mg2 Mg 0.31652 0.31652 0.11606 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17355 0.17355 0.40361 1.00000
  H2 H 0.23704 0.23704 0.88686 1.00000
  H3 H 0.82645 0.82645 0.59639 1.00000
  H4 H 0.76296 0.76296 0.11314 1.00000
  H5 H 0.73534 0.27838 0.82057 1.00000
  H6 H 0.26466 0.72162 0.17943 1.00000
  H7 H 0.27838 0.73534 0.82057 1.00000
  H8 H 0.72162 0.26466 0.17943 1.00000
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