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Cu2H7Ir

Alexandria ALEX

Alex-ID: agm006198544 · Space group: P1 (#1)

Basic Information

Formula
Cu2H7Ir
Alex-ID
agm006198544
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.67
ų
Cell a
4.6343
Å
Cell b
5.1456
Å
Cell c
4.7195
Å
α angle
120.62
°
β angle
73.93
°
γ angle
124.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7Ir
H
7.00 · 70.0%
Ir
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.0223
eV/atom
Corrected total energy
-40.0818
eV
Raw total energy
-40.0818
eV

Electronic Structure

Indirect band gap
0.8469
eV
Direct band gap
1.4028
eV
DOS at Fermi level
-0.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_922_spg1

Decomposition

CuH6Ir Cu CuH4

Computed at

2023-11-05 16:54:23

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: agm006198544).

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 agm006198544
data_agm006198544
_cell_length_a     4.63433
_cell_length_b     5.14557
_cell_length_c     4.71948
_cell_angle_alpha  120.61910
_cell_angle_beta   73.92963
_cell_angle_gamma  124.64222
_cell_volume       79.66774
_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
  H1 H 0.22822 0.76792 0.38197 1.00000
  H2 H 0.60326 0.17749 0.77620 1.00000
  H3 H 0.19434 0.38563 0.74935 1.00000
  H4 H 0.99904 0.12625 0.00330 1.00000
  H5 H 0.64397 0.58288 0.32192 1.00000
  H6 H 0.65466 0.25537 0.32643 1.00000
  H7 H 0.99984 0.75092 0.98797 1.00000
  Ir1 Ir 0.91025 0.42526 0.07020 1.00000
  Cu1 Cu 0.35301 0.74020 0.67739 1.00000
  Cu2 Cu 0.64581 0.84547 0.17344 1.00000
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