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MgAs(H3Pt)2

Alexandria ALEX

Alex-ID: agm007705462 · Space group: C2/c (#15)

Basic Information

Formula
MgAs(H3Pt)2
Alex-ID
agm007705462
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.16
ų
Cell a
6.8621
Å
Cell b
6.8621
Å
Cell c
5.7627
Å
α angle
65.78
°
β angle
65.78
°
γ angle
93.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAs(H3Pt)2
Mg
2.00 · 10.0%
As
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-78.1344
eV
Raw total energy
-78.1344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_423_spg15

Decomposition

MgH6Pt MgAsPt5 As2Pt H3Pt

Computed at

2024-02-09 09:50:48

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: agm007705462).

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 agm007705462
data_agm007705462
_cell_length_a     6.86212
_cell_length_b     6.86212
_cell_length_c     5.76272
_cell_angle_alpha  65.78470
_cell_angle_beta   65.78470
_cell_angle_gamma  93.35214
_cell_volume       217.16051
_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 0.07185 0.92815 0.25000 1.00000
  Mg2 Mg 0.92815 0.07185 0.75000 1.00000
  As1 As 0.75861 0.24139 0.25000 1.00000
  As2 As 0.24139 0.75861 0.75000 1.00000
  H1 H 0.52076 0.95840 0.08499 1.00000
  H2 H 0.04160 0.47924 0.41501 1.00000
  H3 H 0.47924 0.04160 0.91501 1.00000
  H4 H 0.95840 0.52076 0.58499 1.00000
  H5 H 0.76935 0.74137 0.07322 1.00000
  H6 H 0.25863 0.23065 0.42678 1.00000
  H7 H 0.23065 0.25863 0.92678 1.00000
  H8 H 0.74137 0.76935 0.57322 1.00000
  H9 H 0.51473 0.59041 0.45122 1.00000
  H10 H 0.40959 0.48527 0.04878 1.00000
  H11 H 0.48527 0.40959 0.54878 1.00000
  H12 H 0.59041 0.51473 0.95122 1.00000
  Pt1 Pt 0.86032 0.63186 0.81689 1.00000
  Pt2 Pt 0.36814 0.13968 0.68311 1.00000
  Pt3 Pt 0.13968 0.36814 0.18311 1.00000
  Pt4 Pt 0.63186 0.86032 0.31689 1.00000
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