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SrCuH6

Alexandria ALEX

Alex-ID: agm006644233 · Space group: Immm (#71)

Basic Information

Formula
SrCuH6
Alex-ID
agm006644233
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
75.68
ų
Cell a
4.7669
Å
Cell b
4.7669
Å
Cell c
4.7669
Å
α angle
124.43
°
β angle
116.31
°
γ angle
89.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCuH6
Sr
1.00 · 12.5%
Cu
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.1398
eV/atom
Corrected total energy
-26.4067
eV
Raw total energy
-26.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_112_spg2

Decomposition

SrH10 CuH4 SrCuH3

Computed at

2025-06-25 19:27:45

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: agm006644233).

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 agm006644233
data_agm006644233
_cell_length_a     4.76694
_cell_length_b     4.76694
_cell_length_c     4.76694
_cell_angle_alpha  124.43147
_cell_angle_beta   116.31410
_cell_angle_gamma  89.50084
_cell_volume       75.67760
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.90748 0.40748 1.00000
  H2 H 0.42705 0.66127 0.76578 1.00000
  H3 H 0.10451 0.33873 0.76578 1.00000
  H4 H 0.57295 0.33873 0.23422 1.00000
  H5 H 0.50000 0.09252 0.59252 1.00000
  H6 H 0.89549 0.66127 0.23422 1.00000
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