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MgH4Ir2Pt

Alexandria ALEX

Alex-ID: agm007461536 · Space group: Fmm2 (#42)

Basic Information

Formula
MgH4Ir2Pt
Alex-ID
agm007461536
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
77.42
ų
Cell a
5.2905
Å
Cell b
5.2869
Å
Cell c
4.2080
Å
α angle
66.60
°
β angle
66.51
°
γ angle
46.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH4Ir2Pt
Mg
1.00 · 12.5%
H
4.00 · 50.0%
Ir
2.00 · 25.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2485
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-38.8086
eV
Raw total energy
-38.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
4.1263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Mg3(H6Ir)2 H3Pt MgPt3 Ir

Computed at

2024-03-26 03:23:08.914833

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: agm007461536).

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 agm007461536
data_agm007461536
_cell_length_a     5.29047
_cell_length_b     5.28686
_cell_length_c     4.20801
_cell_angle_alpha  66.60234
_cell_angle_beta   66.51215
_cell_angle_gamma  46.88552
_cell_volume       77.42024
_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 0.99182 0.99182 0.00818 1.00000
  H1 H 0.14011 0.57302 0.42698 1.00000
  H2 H 0.40320 0.88667 0.59680 1.00000
  H3 H 0.88667 0.40320 0.11333 1.00000
  H4 H 0.57302 0.14011 0.85989 1.00000
  Ir1 Ir 0.25057 0.25057 0.24943 1.00000
  Ir2 Ir 0.75057 0.75057 0.74943 1.00000
  Pt1 Pt 0.50528 0.50528 0.49472 1.00000
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