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Mg2CuH5Au

Alexandria ALEX

Alex-ID: agm006969760 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg2CuH5Au
Alex-ID
agm006969760
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
231.26
ų
Cell a
6.3319
Å
Cell b
6.3319
Å
Cell c
13.1051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuH5Au
Mg
4.00 · 22.2%
Cu
2.00 · 11.1%
H
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-0.0563
eV/atom
Corrected total energy
-54.6634
eV
Raw total energy
-54.6634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
0.2851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_722_spg36

Decomposition

MgH6 MgH2 MgAu Cu

Computed at

2024-01-27 20:09:07.704765

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: agm006969760).

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 agm006969760
data_agm006969760
_cell_length_a     6.33187
_cell_length_b     6.33187
_cell_length_c     13.10505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.88714
_cell_volume       231.25695
_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 0.62992 0.37008 0.82109 1.00000
  Mg2 Mg 0.21796 0.78204 0.63134 1.00000
  Mg3 Mg 0.37008 0.62992 0.32109 1.00000
  Mg4 Mg 0.78204 0.21796 0.13134 1.00000
  Cu1 Cu 0.11648 0.88352 0.00318 1.00000
  Cu2 Cu 0.88352 0.11648 0.50318 1.00000
  H1 H 0.19724 0.80276 0.90386 1.00000
  H2 H 0.75219 0.24781 0.72222 1.00000
  H3 H 0.98816 0.01184 0.93308 1.00000
  H4 H 0.08313 0.91687 0.73737 1.00000
  H5 H 0.37228 0.62772 0.57384 1.00000
  H6 H 0.80276 0.19724 0.40386 1.00000
  H7 H 0.24781 0.75219 0.22222 1.00000
  H8 H 0.01184 0.98816 0.43308 1.00000
  H9 H 0.91687 0.08313 0.23737 1.00000
  H10 H 0.62772 0.37228 0.07384 1.00000
  Au1 Au 0.58515 0.41485 0.49798 1.00000
  Au2 Au 0.41485 0.58515 0.99798 1.00000
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