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Ac7Ir3

Alexandria ALEX

Alex-ID: agm005535705 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ac7Ir3
Alex-ID
agm005535705
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
677.03
ų
Cell a
6.8732
Å
Cell b
10.6650
Å
Cell c
10.6649
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Ir3
Ac
14.00 · 70.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.5085
eV/atom
Corrected total energy
-120.8549
eV
Raw total energy
-120.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

Ac2Ir Ac

Computed at

2023-05-28 03:06:26.181265

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: agm005535705).

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 agm005535705
data_agm005535705
_cell_length_a     6.87318
_cell_length_b     10.66495
_cell_length_c     10.66494
_cell_angle_alpha  120.00004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.02676
_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 0.15173 0.66667 0.33333 1.00000
  Ac2 Ac 0.65173 0.33333 0.66667 1.00000
  Ac3 Ac 0.94163 0.87499 0.74998 1.00000
  Ac4 Ac 0.94163 0.87499 0.12501 1.00000
  Ac5 Ac 0.94163 0.25002 0.12501 1.00000
  Ac6 Ac 0.44163 0.12501 0.25002 1.00000
  Ac7 Ac 0.44163 0.12501 0.87499 1.00000
  Ac8 Ac 0.44163 0.74998 0.87499 1.00000
  Ac9 Ac 0.11038 0.45910 0.91820 1.00000
  Ac10 Ac 0.11038 0.45910 0.54090 1.00000
  Ac11 Ac 0.11038 0.08180 0.54090 1.00000
  Ac12 Ac 0.61038 0.54090 0.08180 1.00000
  Ac13 Ac 0.61038 0.54090 0.45910 1.00000
  Ac14 Ac 0.61038 0.91820 0.45910 1.00000
  Ir1 Ir 0.86675 0.18871 0.37743 1.00000
  Ir2 Ir 0.86675 0.18871 0.81129 1.00000
  Ir3 Ir 0.86675 0.62257 0.81129 1.00000
  Ir4 Ir 0.36675 0.81129 0.62257 1.00000
  Ir5 Ir 0.36675 0.81129 0.18871 1.00000
  Ir6 Ir 0.36675 0.37743 0.18871 1.00000
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