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InCuH5Pt

Alexandria ALEX

Alex-ID: agm006809123 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
InCuH5Pt
Alex-ID
agm006809123
Elements
4
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
175.03
ų
Cell a
4.9465
Å
Cell b
4.9465
Å
Cell c
7.2264
Å
α angle
89.35
°
β angle
89.35
°
γ angle
81.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCuH5Pt
In
2.00 · 12.5%
Cu
2.00 · 12.5%
H
10.00 · 62.5%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-58.5549
eV
Raw total energy
-58.5549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0304
eV
DOS at Fermi level
1.7654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_93_spg36

Decomposition

CuH4 InPt H2

Computed at

2024-01-27 17:12:22.559104

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: agm006809123).

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 agm006809123
data_agm006809123
_cell_length_a     4.94648
_cell_length_b     4.94648
_cell_length_c     7.22635
_cell_angle_alpha  89.34754
_cell_angle_beta   89.34754
_cell_angle_gamma  81.90439
_cell_volume       175.02998
_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 0.12296 0.89700 0.83646 1.00000
  In2 In 0.89700 0.12296 0.33646 1.00000
  Cu1 Cu 0.49980 0.79762 0.55695 1.00000
  Cu2 Cu 0.79762 0.49980 0.05695 1.00000
  H1 H 0.44143 0.56637 0.72295 1.00000
  H2 H 0.56637 0.44143 0.22295 1.00000
  H3 H 0.62112 0.21278 0.92557 1.00000
  H4 H 0.46896 0.81907 0.02755 1.00000
  H5 H 0.81907 0.46896 0.52755 1.00000
  H6 H 0.21278 0.62112 0.42557 1.00000
  H7 H 0.48454 0.12176 0.63338 1.00000
  H8 H 0.49606 0.92903 0.32818 1.00000
  H9 H 0.92903 0.49606 0.82818 1.00000
  H10 H 0.12176 0.48454 0.13338 1.00000
  Pt1 Pt 0.72313 0.30144 0.71884 1.00000
  Pt2 Pt 0.30144 0.72313 0.21884 1.00000
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