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MgH8Pt3

Alexandria ALEX

Alex-ID: agm006447239 · Space group: Cm (#8)

Basic Information

Formula
MgH8Pt3
Alex-ID
agm006447239
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
112.08
ų
Cell a
6.0790
Å
Cell b
6.0790
Å
Cell c
5.4747
Å
α angle
82.91
°
β angle
82.91
°
γ angle
33.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH8Pt3
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-47.6350
eV
Raw total energy
-47.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0612
eV
DOS at Fermi level
1.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_224_spg8

Decomposition

MgH6Pt H3Pt MgPt3

Computed at

2024-02-29 18:04:43.396267

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: agm006447239).

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 agm006447239
data_agm006447239
_cell_length_a     6.07900
_cell_length_b     6.07900
_cell_length_c     5.47474
_cell_angle_alpha  82.91429
_cell_angle_beta   82.91429
_cell_angle_gamma  33.96153
_cell_volume       112.07634
_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 0.28664 0.28664 0.13873 1.00000
  H1 H 0.42131 0.42131 0.33422 1.00000
  H2 H 0.43285 0.43285 0.93041 1.00000
  H3 H 0.92919 0.92919 0.64272 1.00000
  H4 H 0.18412 0.18412 0.78972 1.00000
  H5 H 0.74867 0.74867 0.47548 1.00000
  H6 H 0.11603 0.11603 0.31367 1.00000
  H7 H 0.55882 0.55882 0.63830 1.00000
  H8 H 0.58451 0.58451 0.02164 1.00000
  Pt1 Pt 0.40548 0.40548 0.64554 1.00000
  Pt2 Pt 0.70549 0.70549 0.78903 1.00000
  Pt3 Pt 0.62519 0.62519 0.31085 1.00000
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