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MgCuH3

Alexandria ALEX

Alex-ID: agm075337293 · Space group: C2 (#5)

Basic Information

Formula
MgCuH3
Alex-ID
agm075337293
Elements
3
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
147.44
ų
Cell a
4.6391
Å
Cell b
4.5946
Å
Cell c
8.8699
Å
α angle
115.12
°
β angle
105.17
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuH3
Mg
3.00 · 20.0%
Cu
3.00 · 20.0%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-48.2249
eV
Raw total energy
-48.2249
eV

Electronic Structure

Indirect band gap
1.7107
eV
Direct band gap
2.2941
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11115_spg5

Decomposition

MgH6 Cu MgH2

Computed at

2025-05-26 21:33:11

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: agm075337293).

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 agm075337293
data_agm075337293
_cell_length_a     4.63909
_cell_length_b     4.59465
_cell_length_c     8.86988
_cell_angle_alpha  115.12367
_cell_angle_beta   105.16838
_cell_angle_gamma  59.64576
_cell_volume       147.44117
_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 0.16701 0.41855 0.47742 1.00000
  Mg2 Mg 0.62095 0.84805 0.81470 1.00000
  Mg3 Mg 0.46717 0.63202 0.14634 1.00000
  Cu1 Cu 0.05123 0.26421 0.97196 1.00000
  Cu2 Cu 0.85530 0.00263 0.32011 1.00000
  Cu3 Cu 0.87050 0.13333 0.64607 1.00000
  H1 H 0.80693 0.36078 0.30181 1.00000
  H2 H 0.49831 0.46814 0.65591 1.00000
  H3 H 0.37941 0.90649 0.99065 1.00000
  H4 H 0.03371 0.63393 0.14581 1.00000
  H5 H 0.12160 0.93958 0.48527 1.00000
  H6 H 0.08932 0.32630 0.80650 1.00000
  H7 H 0.82280 0.79879 0.63614 1.00000
  H8 H 0.73013 0.22170 0.97755 1.00000
  H9 H 0.48564 0.04548 0.31376 1.00000
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