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CuMoIr2

Alexandria ALEX

Alex-ID: agm002823331 · Space group: I-42d (#122)

Basic Information

Formula
CuMoIr2
Alex-ID
agm002823331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
129.73
ų
Cell a
6.9206
Å
Cell b
6.9206
Å
Cell c
5.5932
Å
α angle
51.78
°
β angle
51.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuMoIr2
Mo
2.00 · 25.0%
Ir
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7850
eV/atom
Formation energy
0.5305
eV/atom
Corrected total energy
-61.1825
eV
Raw total energy
-61.1825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

MoIr2 Cu

Computed at

2023-03-25 08:36:26.192841

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: agm002823331).

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 agm002823331
data_agm002823331
_cell_length_a     6.92057
_cell_length_b     6.92057
_cell_length_c     5.59317
_cell_angle_alpha  51.78149
_cell_angle_beta   51.78149
_cell_angle_gamma  90.00000
_cell_volume       129.72556
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.64584 0.12500 0.25000 1.00000
  Ir2 Ir 0.10416 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.35416 0.75000 1.00000
  Ir4 Ir 0.87500 0.89584 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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