Navigation

HEAS Data Platform · Materials Science Database

CuMo(H2Ir)4

Alexandria ALEX

Alex-ID: agm006816319 · Space group: R3m (#160)

Basic Information

Formula
CuMo(H2Ir)4
Alex-ID
agm006816319
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
124.73
ų
Cell a
5.5539
Å
Cell b
5.5539
Å
Cell c
5.5539
Å
α angle
61.32
°
β angle
61.32
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuMo(H2Ir)4
Cu
1.00 · 7.1%
Mo
1.00 · 7.1%
H
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.4390
eV/atom
Formation energy
0.3266
eV/atom
Corrected total energy
-71.7810
eV
Raw total energy
-71.7810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

CuH6Ir MoIr3 H2

Computed at

2024-05-29 08:15:21.230453

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: agm006816319).

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 agm006816319
data_agm006816319
_cell_length_a     5.55392
_cell_length_b     5.55392
_cell_length_c     5.55392
_cell_angle_alpha  61.32012
_cell_angle_beta   61.32012
_cell_angle_gamma  61.32012
_cell_volume       124.73325
_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 0.99814 0.99814 0.99814 1.00000
  Mo1 Mo 0.41738 0.41738 0.41738 1.00000
  H1 H 0.22460 0.80214 0.22460 1.00000
  H2 H 0.22460 0.22460 0.80214 1.00000
  H3 H 0.80214 0.22460 0.22460 1.00000
  H4 H 0.23276 0.23276 0.23276 1.00000
  H5 H 0.76520 0.21710 0.76520 1.00000
  H6 H 0.76520 0.76520 0.21710 1.00000
  H7 H 0.21710 0.76520 0.76520 1.00000
  H8 H 0.76301 0.76301 0.76301 1.00000
  Ir1 Ir 0.59243 0.59243 0.59243 1.00000
  Ir2 Ir 0.99833 0.50077 0.99833 1.00000
  Ir3 Ir 0.99833 0.99833 0.50077 1.00000
  Ir4 Ir 0.50077 0.99833 0.99833 1.00000
Get direct link