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Cu2NiH7Ir2

Alexandria ALEX

Alex-ID: agm006507657 · Space group: Imm2 (#44)

Basic Information

Formula
Cu2NiH7Ir2
Alex-ID
agm006507657
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
91.37
ų
Cell a
8.3707
Å
Cell b
8.3707
Å
Cell c
2.8467
Å
α angle
80.22
°
β angle
80.22
°
γ angle
145.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2NiH7Ir2
Cu
2.00 · 16.7%
Ni
1.00 · 8.3%
H
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
0.0893
eV/atom
Corrected total energy
-53.4322
eV
Raw total energy
-53.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_210_spg44

Decomposition

CuH6Ir NiH Cu Ir

Computed at

2024-02-29 06:08:16.763855

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: agm006507657).

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 agm006507657
data_agm006507657
_cell_length_a     8.37072
_cell_length_b     8.37072
_cell_length_c     2.84674
_cell_angle_alpha  80.22158
_cell_angle_beta   80.22158
_cell_angle_gamma  145.84082
_cell_volume       91.37474
_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
  Cu1 Cu 0.22331 0.76591 0.54531 1.00000
  Cu2 Cu 0.76591 0.22331 0.54531 1.00000
  Ni1 Ni 0.97474 0.97474 0.56128 1.00000
  H1 H 0.63760 0.77017 0.33955 1.00000
  H2 H 0.48589 0.15023 0.72379 1.00000
  H3 H 0.15815 0.94573 0.49142 1.00000
  H4 H 0.77017 0.63760 0.33955 1.00000
  H5 H 0.15023 0.48589 0.72379 1.00000
  H6 H 0.94573 0.15815 0.49142 1.00000
  H7 H 0.39563 0.39563 0.14738 1.00000
  Ir1 Ir 0.38239 0.61026 0.04576 1.00000
  Ir2 Ir 0.61026 0.38239 0.04576 1.00000
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