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HEAS Data Platform · Materials Science Database

MgPHPt3

Alexandria ALEX

Alex-ID: agm006832101 · Space group: P-1 (#2)

Basic Information

Formula
MgPHPt3
Alex-ID
agm006832101
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.32
ų
Cell a
5.6323
Å
Cell b
6.2712
Å
Cell c
5.5533
Å
α angle
94.32
°
β angle
97.53
°
γ angle
114.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPHPt3
Mg
2.00 · 16.7%
P
2.00 · 16.7%
H
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-62.4268
eV
Raw total energy
-62.4268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
2.3459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_370_spg63

Decomposition

MgH6Pt MgPPt5 MgPt P2Pt

Computed at

2024-03-06 03:29:32.323446

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: agm006832101).

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 agm006832101
data_agm006832101
_cell_length_a     5.63229
_cell_length_b     6.27116
_cell_length_c     5.55326
_cell_angle_alpha  94.31797
_cell_angle_beta   97.52868
_cell_angle_gamma  114.36005
_cell_volume       175.31789
_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 0.34126 0.53924 0.24918 1.00000
  Mg2 Mg 0.65874 0.46076 0.75082 1.00000
  P1 P 0.37950 0.82441 0.76730 1.00000
  P2 P 0.62050 0.17559 0.23270 1.00000
  H1 H 0.89842 0.69060 0.04416 1.00000
  H2 H 0.10158 0.30940 0.95584 1.00000
  Pt1 Pt 0.12072 0.42863 0.67789 1.00000
  Pt2 Pt 0.75012 0.89278 0.07531 1.00000
  Pt3 Pt 0.26244 0.05596 0.43423 1.00000
  Pt4 Pt 0.73756 0.94404 0.56577 1.00000
  Pt5 Pt 0.24988 0.10722 0.92469 1.00000
  Pt6 Pt 0.87928 0.57137 0.32211 1.00000
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