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MgH12Pt7

Alexandria ALEX

Alex-ID: agm005804884 · Space group: R-3 (#148)

Basic Information

Formula
MgH12Pt7
Alex-ID
agm005804884
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
184.70
ų
Cell a
6.0107
Å
Cell b
6.0107
Å
Cell c
6.0107
Å
α angle
106.19
°
β angle
106.19
°
γ angle
106.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH12Pt7
Mg
1.00 · 5.0%
H
12.00 · 60.0%
Pt
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-84.9003
eV
Raw total energy
-84.9003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2783
eV
DOS at Fermi level
2.4415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_60_spg148

Decomposition

H3Pt MgPt3

Computed at

2023-07-09 20:40:39.500567

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: agm005804884).

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 agm005804884
data_agm005804884
_cell_length_a     6.01066
_cell_length_b     6.01066
_cell_length_c     6.01066
_cell_angle_alpha  106.18847
_cell_angle_beta   106.18847
_cell_angle_gamma  106.18846
_cell_volume       184.70485
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79950 0.27774 0.93354 1.00000
  H2 H 0.72226 0.06646 0.20050 1.00000
  H3 H 0.32951 0.15130 0.42593 1.00000
  H4 H 0.84870 0.57407 0.67049 1.00000
  H5 H 0.06646 0.20050 0.72226 1.00000
  H6 H 0.57407 0.67049 0.84870 1.00000
  H7 H 0.42593 0.32951 0.15130 1.00000
  H8 H 0.93354 0.79950 0.27774 1.00000
  H9 H 0.15130 0.42593 0.32951 1.00000
  H10 H 0.67049 0.84870 0.57407 1.00000
  H11 H 0.27774 0.93354 0.79950 1.00000
  H12 H 0.20050 0.72226 0.06646 1.00000
  Pt1 Pt 0.15856 0.61695 0.75344 1.00000
  Pt2 Pt 0.38305 0.24656 0.84144 1.00000
  Pt3 Pt 0.24656 0.84144 0.38305 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75344 0.15856 0.61695 1.00000
  Pt6 Pt 0.61695 0.75344 0.15856 1.00000
  Pt7 Pt 0.84144 0.38305 0.24656 1.00000
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