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Ac6IrPb6

Alexandria ALEX

Alex-ID: agm003694875 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ac6IrPb6
Alex-ID
agm003694875
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
488.95
ų
Cell a
6.9879
Å
Cell b
6.9879
Å
Cell c
11.5615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6IrPb6
Ac
6.00 · 46.2%
Ir
1.00 · 7.7%
Pb
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
-0.3081
eV/atom
Corrected total energy
-59.7675
eV
Raw total energy
-59.7675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_51_spg65

Decomposition

Ac5Pb4 Ac3Pb4 Ac2IrPb

Computed at

2022-04-29 10:33:46.594821

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: agm003694875).

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 agm003694875
data_agm003694875
_cell_length_a     6.98794
_cell_length_b     6.98794
_cell_length_c     11.56150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99437
_cell_volume       488.95353
_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 0.00000 0.76543 1.00000
  Ac2 Ac 0.00000 0.00000 0.23457 1.00000
  Ac3 Ac 0.33333 0.66667 0.00000 1.00000
  Ac4 Ac 0.66667 0.33333 0.00000 1.00000
  Ac5 Ac 0.33333 0.66667 0.50000 1.00000
  Ac6 Ac 0.66667 0.33333 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.74433 1.00000
  Pb2 Pb 0.50000 0.00000 0.74433 1.00000
  Pb3 Pb 0.50000 0.50000 0.74432 1.00000
  Pb4 Pb 0.50000 0.00000 0.25567 1.00000
  Pb5 Pb 0.00000 0.50000 0.25567 1.00000
  Pb6 Pb 0.50000 0.50000 0.25568 1.00000
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