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InGa(CuH4)2

Alexandria ALEX

Alex-ID: agm007615056 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
InGa(CuH4)2
Alex-ID
agm007615056
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
125.79
ų
Cell a
4.7174
Å
Cell b
5.6422
Å
Cell c
5.2556
Å
α angle
105.87
°
β angle
92.53
°
γ angle
109.07
°

Composition

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

Energy & Stability

Energy above hull
0.2695
eV/atom
Formation energy
0.2366
eV/atom
Corrected total energy
-37.1978
eV
Raw total energy
-37.1978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
1.6040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1485_spg2

Decomposition

InH10 InH2 Ga4Cu9 Ga2Cu

Computed at

2024-10-22 02:28:11.945958

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: agm007615056).

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 agm007615056
data_agm007615056
_cell_length_a     4.71736
_cell_length_b     5.64221
_cell_length_c     5.25562
_cell_angle_alpha  105.86880
_cell_angle_beta   92.53332
_cell_angle_gamma  109.06963
_cell_volume       125.79089
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.76449 0.52253 0.58361 1.00000
  Cu2 Cu 0.23551 0.47747 0.41639 1.00000
  H1 H 0.75184 0.64592 0.91134 1.00000
  H2 H 0.34290 0.92166 0.17595 1.00000
  H3 H 0.24816 0.35408 0.08866 1.00000
  H4 H 0.11526 0.73980 0.55012 1.00000
  H5 H 0.88474 0.26020 0.44988 1.00000
  H6 H 0.60410 0.69990 0.43488 1.00000
  H7 H 0.39590 0.30010 0.56512 1.00000
  H8 H 0.65710 0.07834 0.82405 1.00000
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