Navigation

HEAS Data Platform · Materials Science Database

Mg4(HPt)3

Alexandria ALEX

Alex-ID: agm006355015 · Space group: P1 (#1)

Basic Information

Formula
Mg4(HPt)3
Alex-ID
agm006355015
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.31
ų
Cell a
5.0570
Å
Cell b
5.5481
Å
Cell c
5.5846
Å
α angle
108.96
°
β angle
86.90
°
γ angle
110.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4(HPt)3
Mg
4.00 · 40.0%
H
3.00 · 30.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.5100
eV/atom
Corrected total energy
-39.4616
eV
Raw total energy
-39.4616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_304_spg1

Decomposition

Mg4(HPt)3

Computed at

2024-02-24 09:36:22

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: agm006355015).

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 agm006355015
data_agm006355015
_cell_length_a     5.05701
_cell_length_b     5.54813
_cell_length_c     5.58463
_cell_angle_alpha  108.96018
_cell_angle_beta   86.90315
_cell_angle_gamma  110.68255
_cell_volume       138.30930
_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 0.61836 0.66797 0.10509 1.00000
  Mg2 Mg 0.63356 0.16919 0.60724 1.00000
  Mg3 Mg 0.07356 0.53827 0.40514 1.00000
  Mg4 Mg 0.07746 0.07086 0.90143 1.00000
  H1 H 0.18993 0.33653 0.65576 1.00000
  H2 H 0.83397 0.85634 0.50850 1.00000
  H3 H 0.39326 0.82980 0.86430 1.00000
  Pt1 Pt 0.09273 0.57717 0.91671 1.00000
  Pt2 Pt 0.60216 0.17736 0.10661 1.00000
  Pt3 Pt 0.11946 0.02759 0.38261 1.00000
Get direct link