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MgCu3SiH6

Alexandria ALEX

Alex-ID: agm006765151 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
MgCu3SiH6
Alex-ID
agm006765151
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
99.39
ų
Cell a
4.6336
Å
Cell b
4.6336
Å
Cell c
4.6336
Å
α angle
88.56
°
β angle
88.56
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu3SiH6
Mg
1.00 · 9.1%
Cu
3.00 · 27.3%
Si
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
0.1559
eV/atom
Corrected total energy
-37.2206
eV
Raw total energy
-37.2206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_118_spg146

Decomposition

Cu15Si4 SiH20 MgH2

Computed at

2024-01-28 02:10:50.783280

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: agm006765151).

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 agm006765151
data_agm006765151
_cell_length_a     4.63357
_cell_length_b     4.63357
_cell_length_c     4.63357
_cell_angle_alpha  88.56079
_cell_angle_beta   88.56079
_cell_angle_gamma  88.56079
_cell_volume       99.39020
_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 0.57752 0.57752 0.57752 1.00000
  Cu1 Cu 0.05836 0.52322 0.24732 1.00000
  Cu2 Cu 0.24732 0.05836 0.52322 1.00000
  Cu3 Cu 0.52322 0.24732 0.05836 1.00000
  Si1 Si 0.98134 0.98134 0.98134 1.00000
  H1 H 0.98598 0.31422 0.53660 1.00000
  H2 H 0.31422 0.53660 0.98598 1.00000
  H3 H 0.54194 0.02463 0.77940 1.00000
  H4 H 0.02463 0.77940 0.54194 1.00000
  H5 H 0.77940 0.54194 0.02463 1.00000
  H6 H 0.53660 0.98598 0.31422 1.00000
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