Navigation

HEAS Data Platform · Materials Science Database

Mg2(CuH3)3

Alexandria ALEX

Alex-ID: agm006192541 · Space group: P-1 (#2)

Basic Information

Formula
Mg2(CuH3)3
Alex-ID
agm006192541
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.61
ų
Cell a
8.3963
Å
Cell b
9.3428
Å
Cell c
7.6589
Å
α angle
31.35
°
β angle
143.68
°
γ angle
155.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2(CuH3)3
Mg
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
0.0395
eV/atom
Corrected total energy
-44.2738
eV
Raw total energy
-44.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1253
eV
DOS at Fermi level
1.2646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_864_spg2

Decomposition

MgH6 Cu MgH2

Computed at

2024-02-02 04:13:27

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: agm006192541).

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 agm006192541
data_agm006192541
_cell_length_a     8.39627
_cell_length_b     9.34276
_cell_length_c     7.65890
_cell_angle_alpha  31.35253
_cell_angle_beta   143.68233
_cell_angle_gamma  155.24931
_cell_volume       129.60995
_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 0.24010 0.52563 0.93710 1.00000
  Mg2 Mg 0.75990 0.47437 0.06290 1.00000
  Cu1 Cu 0.30970 0.55520 0.33386 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.69030 0.44480 0.66614 1.00000
  H1 H 0.98887 0.70155 0.49872 1.00000
  H2 H 0.71936 0.70001 0.59651 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.28064 0.29999 0.40349 1.00000
  H5 H 0.79089 0.07654 0.84752 1.00000
  H6 H 0.20911 0.92346 0.15248 1.00000
  H7 H 0.01113 0.29845 0.50128 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link