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CsIn(CuH4)2

Alexandria ALEX

Alex-ID: agm007615735 · Space group: P-1 (#2)

Basic Information

Formula
CsIn(CuH4)2
Alex-ID
agm007615735
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.38
ų
Cell a
5.2816
Å
Cell b
6.3299
Å
Cell c
6.8326
Å
α angle
73.83
°
β angle
70.09
°
γ angle
55.23
°

Composition

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

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.1354
eV/atom
Corrected total energy
-36.2390
eV
Raw total energy
-36.2390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.9107
eV
DOS at Fermi level
1.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_337_spg12

Decomposition

CsH10 CsInH2 Cu In

Computed at

2024-02-10 18:23:53

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: agm007615735).

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 agm007615735
data_agm007615735
_cell_length_a     5.28160
_cell_length_b     6.32992
_cell_length_c     6.83262
_cell_angle_alpha  73.82828
_cell_angle_beta   70.09083
_cell_angle_gamma  55.23261
_cell_volume       175.37852
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.65833 0.85236 0.85649 1.00000
  Cu2 Cu 0.34167 0.14764 0.14351 1.00000
  H1 H 0.69744 0.83407 0.63039 1.00000
  H2 H 0.32518 0.18265 0.89898 1.00000
  H3 H 0.30256 0.16593 0.36961 1.00000
  H4 H 0.92084 0.94134 0.76437 1.00000
  H5 H 0.07916 0.05866 0.23563 1.00000
  H6 H 0.44348 0.71205 0.95200 1.00000
  H7 H 0.55652 0.28795 0.04800 1.00000
  H8 H 0.67482 0.81735 0.10102 1.00000
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