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AcCuIr

Alexandria ALEX

Alex-ID: agm005604197 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcCuIr
Alex-ID
agm005604197
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
136.43
ų
Cell a
4.3430
Å
Cell b
4.3430
Å
Cell c
8.3530
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCuIr
Ac
2.00 · 33.3%
Cu
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-36.5169
eV
Raw total energy
-36.5169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3142
eV
DOS at Fermi level
5.0598
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_7262_spg69

Decomposition

Cu AcIr

Computed at

2023-06-17 06:35:31.329259

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: agm005604197).

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 agm005604197
data_agm005604197
_cell_length_a     4.34300
_cell_length_b     4.34300
_cell_length_c     8.35303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01320
_cell_volume       136.42559
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.33320 0.16680 0.75000 1.00000
  Cu2 Cu 0.66680 0.83320 0.25000 1.00000
  Ir1 Ir 0.66652 0.83348 0.75000 1.00000
  Ir2 Ir 0.33348 0.16652 0.25000 1.00000
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