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MgCu3AsH6

Alexandria ALEX

Alex-ID: agm006758689 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
MgCu3AsH6
Alex-ID
agm006758689
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
107.79
ų
Cell a
4.7592
Å
Cell b
4.7592
Å
Cell c
4.7592
Å
α angle
89.52
°
β angle
89.52
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu3AsH6
Mg
1.00 · 9.1%
Cu
3.00 · 27.3%
As
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-36.9966
eV
Raw total energy
-36.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7604
eV
DOS at Fermi level
0.3003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_2_spg146

Decomposition

MgH6 Mg3As2 AsH9 Cu

Computed at

2024-01-28 01:57:49.785135

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: agm006758689).

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 agm006758689
data_agm006758689
_cell_length_a     4.75925
_cell_length_b     4.75925
_cell_length_c     4.75925
_cell_angle_alpha  89.51575
_cell_angle_beta   89.51575
_cell_angle_gamma  89.51575
_cell_volume       107.78738
_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 0.58229 0.58229 0.58229 1.00000
  Cu1 Cu 0.05778 0.50788 0.24660 1.00000
  Cu2 Cu 0.24660 0.05778 0.50788 1.00000
  Cu3 Cu 0.50788 0.24660 0.05778 1.00000
  As1 As 0.90572 0.90572 0.90572 1.00000
  H1 H 0.00027 0.29934 0.52454 1.00000
  H2 H 0.29934 0.52454 0.00027 1.00000
  H3 H 0.53208 0.18800 0.72603 1.00000
  H4 H 0.18800 0.72603 0.53208 1.00000
  H5 H 0.72603 0.53208 0.18800 1.00000
  H6 H 0.52454 0.00027 0.29934 1.00000
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