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SrMg(CuH4)2

Alexandria ALEX

Alex-ID: agm007478703 · Space group: C2/m (#12)

Basic Information

Formula
SrMg(CuH4)2
Alex-ID
agm007478703
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.91
ų
Cell a
4.2332
Å
Cell b
4.2332
Å
Cell c
7.7345
Å
α angle
69.86
°
β angle
69.86
°
γ angle
75.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg(CuH4)2
Sr
1.00 · 8.3%
Mg
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-39.7943
eV
Raw total energy
-39.7943
eV

Electronic Structure

Indirect band gap
1.0658
eV
Direct band gap
1.6118
eV
DOS at Fermi level
-0.0037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1045_spg12

Decomposition

SrMgH4 MgH6 SrCuH3 Cu

Computed at

2024-02-09 00:41:01

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: agm007478703).

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 agm007478703
data_agm007478703
_cell_length_a     4.23319
_cell_length_b     4.23319
_cell_length_c     7.73452
_cell_angle_alpha  69.85905
_cell_angle_beta   69.85905
_cell_angle_gamma  75.83835
_cell_volume       120.91200
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.61937 0.61937 0.33155 1.00000
  Cu2 Cu 0.38063 0.38063 0.66845 1.00000
  H1 H 0.05609 0.05609 0.95223 1.00000
  H2 H 0.32386 0.32386 0.47905 1.00000
  H3 H 0.94391 0.94391 0.04777 1.00000
  H4 H 0.67614 0.67614 0.52095 1.00000
  H5 H 0.91643 0.37999 0.22068 1.00000
  H6 H 0.08357 0.62001 0.77932 1.00000
  H7 H 0.37999 0.91643 0.22068 1.00000
  H8 H 0.62001 0.08357 0.77932 1.00000
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