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Sr8CuH4

Alexandria ALEX

Alex-ID: agm097304561 · Space group: P1 (#1)

Basic Information

Formula
Sr8CuH4
Alex-ID
agm097304561
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
419.98
ų
Cell a
4.0978
Å
Cell b
10.4680
Å
Cell c
13.1030
Å
α angle
130.23
°
β angle
81.07
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8CuH4
Sr
8.00 · 61.5%
Cu
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-32.9101
eV
Raw total energy
-32.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2123_spg1

Decomposition

SrCu Sr SrH2

Computed at

2025-06-15 17:15:27

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: agm097304561).

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 agm097304561
data_agm097304561
_cell_length_a     4.09776
_cell_length_b     10.46802
_cell_length_c     13.10297
_cell_angle_alpha  130.23463
_cell_angle_beta   81.06921
_cell_angle_gamma  89.89944
_cell_volume       419.97868
_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 0.31028 0.89815 0.30281 1.00000
  Sr2 Sr 0.96110 0.44740 0.00870 1.00000
  Sr3 Sr 0.77098 0.60241 0.37430 1.00000
  Sr4 Sr 0.19708 0.42926 0.53373 1.00000
  Sr5 Sr 0.87132 0.14066 0.18729 1.00000
  Sr6 Sr 0.62293 0.18955 0.67897 1.00000
  Sr7 Sr 0.51496 0.68069 0.89851 1.00000
  Sr8 Sr 0.04594 0.98742 0.82384 1.00000
  Cu1 Cu 0.44150 0.29456 0.09788 1.00000
  H1 H 0.86710 0.29808 0.10175 1.00000
  H2 H 0.07611 0.17271 0.77298 1.00000
  H3 H 0.06705 0.44700 0.79952 1.00000
  H4 H 0.75365 0.41212 0.41970 1.00000
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