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InCu(H4Pt)2

Alexandria ALEX

Alex-ID: agm007484633 · Space group: P-1 (#2)

Basic Information

Formula
InCu(H4Pt)2
Alex-ID
agm007484633
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.82
ų
Cell a
5.6926
Å
Cell b
4.7973
Å
Cell c
6.2825
Å
α angle
86.64
°
β angle
116.44
°
γ angle
76.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu(H4Pt)2
In
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
0.0082
eV/atom
Corrected total energy
-44.9253
eV
Raw total energy
-44.9253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7000
eV
DOS at Fermi level
0.3039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1291_spg12

Decomposition

CuH4 H10Pt InCuPt2 In2Pt3

Computed at

2024-02-09 12:51:17

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: agm007484633).

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 agm007484633
data_agm007484633
_cell_length_a     5.69257
_cell_length_b     4.79730
_cell_length_c     6.28252
_cell_angle_alpha  86.63719
_cell_angle_beta   116.43906
_cell_angle_gamma  76.58114
_cell_volume       146.82337
_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 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57439 0.88933 0.37797 1.00000
  H2 H 0.63914 0.35917 0.15872 1.00000
  H3 H 0.42561 0.11067 0.62203 1.00000
  H4 H 0.71720 0.89626 0.04791 1.00000
  H5 H 0.28280 0.10374 0.95209 1.00000
  H6 H 0.23924 0.68086 0.18574 1.00000
  H7 H 0.76076 0.31914 0.81426 1.00000
  H8 H 0.36086 0.64083 0.84128 1.00000
  Pt1 Pt 0.50419 0.73668 0.14307 1.00000
  Pt2 Pt 0.49581 0.26332 0.85693 1.00000
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