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MgH8Pt2Pb

Alexandria ALEX

Alex-ID: agm007604787 · Space group: Cm (#8)

Basic Information

Formula
MgH8Pt2Pb
Alex-ID
agm007604787
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.94
ų
Cell a
4.9482
Å
Cell b
3.6796
Å
Cell c
8.1366
Å
α angle
76.96
°
β angle
86.50
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH8Pt2Pb
Mg
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-45.8927
eV
Raw total energy
-45.8927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2188
eV
DOS at Fermi level
0.7103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

H6Pb H3Pt MgH6Pt PtPb

Computed at

2025-05-28 04:01:25

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: agm007604787).

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 agm007604787
data_agm007604787
_cell_length_a     4.94818
_cell_length_b     3.67962
_cell_length_c     8.13665
_cell_angle_alpha  76.95573
_cell_angle_beta   86.49692
_cell_angle_gamma  68.17658
_cell_volume       133.93873
_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 0.69508 0.14921 0.00612 1.00000
  H1 H 0.08379 0.27890 0.35961 1.00000
  H2 H 0.45059 0.17289 0.20395 1.00000
  H3 H 0.17657 0.58959 0.64349 1.00000
  H4 H 0.74210 0.55209 0.15443 1.00000
  H5 H 0.16444 0.44986 0.93616 1.00000
  H6 H 0.11064 0.86596 0.15800 1.00000
  H7 H 0.92474 0.15518 0.76438 1.00000
  H8 H 0.55429 0.80041 0.84437 1.00000
  Pt1 Pt 0.10033 0.37304 0.15415 1.00000
  Pt2 Pt 0.88445 0.67671 0.76159 1.00000
  Pb1 Pb 0.61297 0.43615 0.51375 1.00000
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