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SrIn(CuH4)2

Alexandria ALEX

Alex-ID: agm007295630 · Space group: P-1 (#2)

Basic Information

Formula
SrIn(CuH4)2
Alex-ID
agm007295630
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
139.59
ų
Cell a
4.9446
Å
Cell b
4.9569
Å
Cell c
6.8218
Å
α angle
68.05
°
β angle
82.65
°
γ angle
64.27
°

Composition

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

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-38.7050
eV
Raw total energy
-38.7050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

InH2 SrCuH3 Cu CuH4

Computed at

2024-10-22 10:11:54.575456

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: agm007295630).

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 agm007295630
data_agm007295630
_cell_length_a     4.94458
_cell_length_b     4.95692
_cell_length_c     6.82183
_cell_angle_alpha  68.04982
_cell_angle_beta   82.64506
_cell_angle_gamma  64.26913
_cell_volume       139.58655
_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
  In1 In 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.62849 0.98341 0.64932 1.00000
  Cu2 Cu 0.37151 0.01659 0.35068 1.00000
  H1 H 0.48480 0.99847 0.06184 1.00000
  H2 H 0.91078 0.65359 0.79031 1.00000
  H3 H 0.34380 0.90183 0.64649 1.00000
  H4 H 0.51520 0.00153 0.93816 1.00000
  H5 H 0.65620 0.09817 0.35351 1.00000
  H6 H 0.08922 0.34641 0.20969 1.00000
  H7 H 0.27341 0.74904 0.34255 1.00000
  H8 H 0.72659 0.25096 0.65745 1.00000
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