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Ac6Ir3Pb2

Alexandria ALEX

Alex-ID: agm005605489 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ir3Pb2
Alex-ID
agm005605489
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.36
ų
Cell a
7.6172
Å
Cell b
7.4700
Å
Cell c
8.8549
Å
α angle
82.09
°
β angle
74.34
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir3Pb2
Ac
6.00 · 54.5%
Ir
3.00 · 27.3%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5451
eV/atom
Corrected total energy
-64.6462
eV
Raw total energy
-64.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Ac3IrPb Ac7Ir5 Ac2IrPb

Computed at

2023-06-12 12:36:09.179158

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: agm005605489).

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 agm005605489
data_agm005605489
_cell_length_a     7.61723
_cell_length_b     7.47002
_cell_length_c     8.85489
_cell_angle_alpha  82.09096
_cell_angle_beta   74.34268
_cell_angle_gamma  59.34595
_cell_volume       417.35951
_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 0.39908 0.65983 0.80239 1.00000
  Ac2 Ac 0.72909 0.00000 0.81950 1.00000
  Ac3 Ac 0.05891 0.34017 0.80239 1.00000
  Ac4 Ac 0.27091 0.00000 0.18050 1.00000
  Ac5 Ac 0.60092 0.34017 0.19761 1.00000
  Ac6 Ac 0.94109 0.65983 0.19761 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.32893 0.34213 0.00000 1.00000
  Ir3 Ir 0.67107 0.65787 0.00000 1.00000
  Pb1 Pb 0.13265 0.73471 0.50000 1.00000
  Pb2 Pb 0.86735 0.26529 0.50000 1.00000
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