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InCu(H4Ru)2

Alexandria ALEX

Alex-ID: agm007168679 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
InCu(H4Ru)2
Alex-ID
agm007168679
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
116.40
ų
Cell a
6.1310
Å
Cell b
6.1310
Å
Cell c
6.1310
Å
α angle
47.95
°
β angle
47.95
°
γ angle
47.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu(H4Ru)2
In
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-50.1072
eV
Raw total energy
-50.1072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.6580
Total magnetisation
-0.0032
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

CuH4 InH5Ru Ru Cu

Computed at

2024-03-05 21:14:10.594417

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: agm007168679).

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 agm007168679
data_agm007168679
_cell_length_a     6.13100
_cell_length_b     6.13100
_cell_length_c     6.13100
_cell_angle_alpha  47.94941
_cell_angle_beta   47.94941
_cell_angle_gamma  47.94941
_cell_volume       116.40116
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22577 0.22577 0.22577 1.00000
  H2 H 0.95767 0.28980 0.60619 1.00000
  H3 H 0.77423 0.77423 0.77423 1.00000
  H4 H 0.28980 0.60619 0.95767 1.00000
  H5 H 0.71020 0.39381 0.04233 1.00000
  H6 H 0.60619 0.95767 0.28980 1.00000
  H7 H 0.39381 0.04233 0.71020 1.00000
  H8 H 0.04233 0.71020 0.39381 1.00000
  Ru1 Ru 0.32648 0.32648 0.32648 1.00000
  Ru2 Ru 0.67352 0.67352 0.67352 1.00000
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