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Mg14CuSiH

Alexandria ALEX

Alex-ID: agm073029481 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Mg14CuSiH
Alex-ID
agm073029481
Elements
4
Sites
17
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
339.93
ų
Cell a
6.2796
Å
Cell b
6.2796
Å
Cell c
9.9540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg14CuSiH
Mg
14.00 · 82.4%
Cu
1.00 · 5.9%
Si
1.00 · 5.9%
H
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
0.0411
eV/atom
Corrected total energy
-34.4490
eV
Raw total energy
-34.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
7.0663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD14_2_spg187

Decomposition

Mg2Cu Mg2Si MgH2 Mg

Computed at

2024-10-29 01:23:36

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: agm073029481).

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 agm073029481
data_agm073029481
_cell_length_a     6.27960
_cell_length_b     6.27960
_cell_length_c     9.95404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.93355
_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 0.16176 0.32353 0.24874 1.00000
  Mg2 Mg 0.16176 0.83824 0.75126 1.00000
  Mg3 Mg 0.67647 0.83824 0.24874 1.00000
  Mg4 Mg 0.16176 0.32353 0.75126 1.00000
  Mg5 Mg 0.16176 0.83824 0.24874 1.00000
  Mg6 Mg 0.67647 0.83824 0.75126 1.00000
  Mg7 Mg 0.99975 0.49988 0.50000 1.00000
  Mg8 Mg 0.50012 0.00025 0.50000 1.00000
  Mg9 Mg 0.50012 0.49988 0.50000 1.00000
  Mg10 Mg 0.01350 0.50675 0.00000 1.00000
  Mg11 Mg 0.49325 0.98650 0.00000 1.00000
  Mg12 Mg 0.49325 0.50675 0.00000 1.00000
  Mg13 Mg 0.66667 0.33333 0.25178 1.00000
  Mg14 Mg 0.66667 0.33333 0.74822 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  H1 H 0.66667 0.33333 0.00000 1.00000
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