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Ac3(CuIr2)2

Alexandria ALEX

Alex-ID: agm005672929 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac3(CuIr2)2
Alex-ID
agm005672929
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
424.41
ų
Cell a
4.3833
Å
Cell b
4.3833
Å
Cell c
25.5069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(CuIr2)2
Ac
6.00 · 33.3%
Cu
4.00 · 22.2%
Ir
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.4269
eV/atom
Corrected total energy
-119.8626
eV
Raw total energy
-119.8626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0515
eV
DOS at Fermi level
17.0372
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

AcIr2 Cu AcIr

Computed at

2023-06-26 23:13:35.583120

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: agm005672929).

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 agm005672929
data_agm005672929
_cell_length_a     4.38330
_cell_length_b     4.38330
_cell_length_c     25.50687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       424.41477
_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
  Ac1 Ac 0.33333 0.66667 0.25380 1.00000
  Ac2 Ac 0.33333 0.66667 0.58308 1.00000
  Ac3 Ac 0.33333 0.66667 0.91616 1.00000
  Ac4 Ac 0.33333 0.66667 0.07955 1.00000
  Ac5 Ac 0.33333 0.66667 0.41718 1.00000
  Ac6 Ac 0.33333 0.66667 0.75021 1.00000
  Cu1 Cu 0.00000 0.00000 0.16666 1.00000
  Cu2 Cu 0.00000 0.00000 0.49966 1.00000
  Cu3 Cu 0.00000 0.00000 0.83366 1.00000
  Cu4 Cu 0.66667 0.33333 0.16669 1.00000
  Ir1 Ir 0.66667 0.33333 0.49947 1.00000
  Ir2 Ir 0.66667 0.33333 0.83386 1.00000
  Ir3 Ir 0.66667 0.33333 0.00168 1.00000
  Ir4 Ir 0.66667 0.33333 0.33168 1.00000
  Ir5 Ir 0.66667 0.33333 0.66665 1.00000
  Ir6 Ir 0.00000 0.00000 0.33225 1.00000
  Ir7 Ir 0.00000 0.00000 0.66665 1.00000
  Ir8 Ir 0.00000 0.00000 0.00112 1.00000
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