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MgHPt3

Alexandria ALEX

Alex-ID: agm007403394 · Space group: Pm (#6)

Basic Information

Formula
MgHPt3
Alex-ID
agm007403394
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
132.05
ų
Cell a
4.1091
Å
Cell b
5.6420
Å
Cell c
5.6964
Å
α angle
89.98
°
β angle
89.98
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHPt3
Mg
2.00 · 20.0%
H
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.4393
eV/atom
Corrected total energy
-50.5903
eV
Raw total energy
-50.5903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
7.4200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_288_spg11

Decomposition

MgH6Pt H3Pt MgPt3

Computed at

2024-03-16 09:42:46.543272

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: agm007403394).

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 agm007403394
data_agm007403394
_cell_length_a     4.10913
_cell_length_b     5.64201
_cell_length_c     5.69642
_cell_angle_alpha  89.98411
_cell_angle_beta   89.97922
_cell_angle_gamma  89.24732
_cell_volume       132.05272
_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 0.64977 0.17470 0.04283 1.00000
  Mg2 Mg 0.64270 0.66134 0.54325 1.00000
  H1 H 0.14228 0.76559 0.54308 1.00000
  H2 H 0.96068 0.33627 0.54332 1.00000
  Pt1 Pt 0.16057 0.42360 0.27981 1.00000
  Pt2 Pt 0.13944 0.92467 0.28187 1.00000
  Pt3 Pt 0.13950 0.92482 0.80398 1.00000
  Pt4 Pt 0.64927 0.67512 0.04308 1.00000
  Pt5 Pt 0.62183 0.15345 0.54264 1.00000
  Pt6 Pt 0.16092 0.42369 0.80623 1.00000
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