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MgZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007446495 · Space group: Cm (#8)

Basic Information

Formula
MgZn(H4Pt)2
Alex-ID
agm007446495
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.49
ų
Cell a
3.7530
Å
Cell b
4.7516
Å
Cell c
7.1331
Å
α angle
92.17
°
β angle
74.80
°
γ angle
113.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn(H4Pt)2
Mg
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-43.5206
eV
Raw total energy
-43.5206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1308
eV
DOS at Fermi level
1.0392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1906_spg8

Decomposition

MgH6Pt H2 ZnPt

Computed at

2024-02-07 23:41:02

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: agm007446495).

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 agm007446495
data_agm007446495
_cell_length_a     3.75300
_cell_length_b     4.75160
_cell_length_c     7.13307
_cell_angle_alpha  92.16585
_cell_angle_beta   74.79870
_cell_angle_gamma  113.23085
_cell_volume       112.48977
_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 0.86819 0.14271 0.90822 1.00000
  Zn1 Zn 0.31693 0.52555 0.39015 1.00000
  H1 H 0.13691 0.71369 0.94162 1.00000
  H2 H 0.13849 0.09249 0.31432 1.00000
  H3 H 0.57402 0.81910 0.16931 1.00000
  H4 H 0.87900 0.39882 0.13856 1.00000
  H5 H 0.46879 0.20041 0.76440 1.00000
  H6 H 0.80981 0.82077 0.70252 1.00000
  H7 H 0.15373 0.47071 0.66452 1.00000
  H8 H 0.69244 0.36575 0.47962 1.00000
  Pt1 Pt 0.65062 0.11525 0.31293 1.00000
  Pt2 Pt 0.31108 0.83475 0.71383 1.00000
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