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MgZnH6Pt

Alexandria ALEX

Alex-ID: agm007663294 · Space group: P1 (#1)

Basic Information

Formula
MgZnH6Pt
Alex-ID
agm007663294
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.57
ų
Cell a
4.5808
Å
Cell b
4.9282
Å
Cell c
5.2604
Å
α angle
87.05
°
β angle
117.28
°
γ angle
116.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnH6Pt
Mg
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.2041
eV/atom
Corrected total energy
-30.2363
eV
Raw total energy
-30.2363
eV

Electronic Structure

Indirect band gap
1.1313
eV
Direct band gap
1.7233
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_233_spg5

Decomposition

MgH6 MgH6Pt Zn3Pt

Computed at

2025-05-27 03:32:50

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: agm007663294).

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 agm007663294
data_agm007663294
_cell_length_a     4.58075
_cell_length_b     4.92821
_cell_length_c     5.26045
_cell_angle_alpha  87.05018
_cell_angle_beta   117.28401
_cell_angle_gamma  116.62008
_cell_volume       92.56657
_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 0.12028 0.05670 0.04201 1.00000
  Zn1 Zn 0.76544 0.56060 0.55644 1.00000
  H1 H 0.17105 0.77635 0.33008 1.00000
  H2 H 0.18788 0.32565 0.39369 1.00000
  H3 H 0.56790 0.04107 0.03956 1.00000
  H4 H 0.95998 0.40867 0.87395 1.00000
  H5 H 0.52807 0.50810 0.96772 1.00000
  H6 H 0.84259 0.90608 0.64136 1.00000
  Pt1 Pt 0.85708 0.41688 0.15523 1.00000
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