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Sr2(CuH3)3

Alexandria ALEX

Alex-ID: agm006192563 · Space group: P1 (#1)

Basic Information

Formula
Sr2(CuH3)3
Alex-ID
agm006192563
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.26
ų
Cell a
7.0820
Å
Cell b
4.4903
Å
Cell c
6.8099
Å
α angle
110.30
°
β angle
114.73
°
γ angle
108.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(CuH3)3
Sr
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.2610
eV/atom
Corrected total energy
-48.6705
eV
Raw total energy
-48.6705
eV

Electronic Structure

Indirect band gap
1.2771
eV
Direct band gap
1.7286
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1477_spg1

Decomposition

CuH4 SrCuH3 Cu

Computed at

2024-02-01 23:20:31

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: agm006192563).

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 agm006192563
data_agm006192563
_cell_length_a     7.08202
_cell_length_b     4.49025
_cell_length_c     6.80992
_cell_angle_alpha  110.30390
_cell_angle_beta   114.72913
_cell_angle_gamma  108.35344
_cell_volume       155.26146
_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 0.30838 0.58831 0.72122 1.00000
  Sr2 Sr 0.61235 0.58107 0.35846 1.00000
  Cu1 Cu 0.23407 0.81718 0.21385 1.00000
  Cu2 Cu 0.00594 0.04697 0.94120 1.00000
  Cu3 Cu 0.70691 0.35980 0.83034 1.00000
  H1 H 0.89313 0.08015 0.26796 1.00000
  H2 H 0.84465 0.15827 0.34307 1.00000
  H3 H 0.45201 0.89495 0.16295 1.00000
  H4 H 0.43252 0.94906 0.52423 1.00000
  H5 H 0.70877 0.70574 0.78618 1.00000
  H6 H 0.19462 0.17632 0.24892 1.00000
  H7 H 0.06847 0.92977 0.71967 1.00000
  H8 H 0.97983 0.39699 0.92515 1.00000
  H9 H 0.55835 0.31541 0.95679 1.00000
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