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MgH3Au2

Alexandria ALEX

Alex-ID: agm007373777 · Space group: Cmcm (#63)

Basic Information

Formula
MgH3Au2
Alex-ID
agm007373777
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
145.88
ų
Cell a
5.1357
Å
Cell b
5.1357
Å
Cell c
6.0118
Å
α angle
89.98
°
β angle
90.02
°
γ angle
113.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH3Au2
Mg
2.00 · 16.7%
H
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-0.0357
eV/atom
Corrected total energy
-36.1658
eV
Raw total energy
-36.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_124_spg63

Decomposition

MgH6 H6Au MgAu3

Computed at

2025-05-29 00:28:43

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: agm007373777).

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 agm007373777
data_agm007373777
_cell_length_a     5.13568
_cell_length_b     5.13568
_cell_length_c     6.01184
_cell_angle_alpha  89.97973
_cell_angle_beta   90.02027
_cell_angle_gamma  113.07439
_cell_volume       145.87791
_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 0.73423 0.73569 0.29219 1.00000
  Mg2 Mg 0.26431 0.26577 0.79219 1.00000
  H1 H 0.99920 0.00085 0.54171 1.00000
  H2 H 0.57254 0.42855 0.04143 1.00000
  H3 H 0.57145 0.42746 0.54143 1.00000
  H4 H 0.42594 0.57325 0.54158 1.00000
  H5 H 0.42675 0.57406 0.04158 1.00000
  H6 H 0.99915 0.00080 0.04171 1.00000
  Au1 Au 0.77676 0.22336 0.04153 1.00000
  Au2 Au 0.77664 0.22324 0.54153 1.00000
  Au3 Au 0.22177 0.77830 0.04165 1.00000
  Au4 Au 0.22170 0.77823 0.54165 1.00000
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