Navigation

HEAS Data Platform · Materials Science Database

Ac5IrPb

Alexandria ALEX

Alex-ID: agm003760587 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac5IrPb
Alex-ID
agm003760587
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
557.74
ų
Cell a
7.3858
Å
Cell b
7.3858
Å
Cell c
12.3409
Å
α angle
72.44
°
β angle
72.44
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5IrPb
Ac
10.00 · 71.4%
Ir
2.00 · 14.3%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.2976
eV/atom
Corrected total energy
-70.3901
eV
Raw total energy
-70.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
16.3700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Ac5IrPb2 Ac2Ir Ac

Computed at

2022-04-19 17:32:57.604858

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: agm003760587).

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 agm003760587
data_agm003760587
_cell_length_a     7.38577
_cell_length_b     7.38577
_cell_length_c     12.34093
_cell_angle_alpha  72.44364
_cell_angle_beta   72.44364
_cell_angle_gamma  62.28965
_cell_volume       557.74113
_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 0.96517 0.61128 0.13619 1.00000
  Ac2 Ac 0.21269 0.55336 0.53737 1.00000
  Ac3 Ac 0.61128 0.96517 0.63619 1.00000
  Ac4 Ac 0.96753 0.03247 0.25000 1.00000
  Ac5 Ac 0.44664 0.78731 0.96263 1.00000
  Ac6 Ac 0.55336 0.21269 0.03737 1.00000
  Ac7 Ac 0.03247 0.96753 0.75000 1.00000
  Ac8 Ac 0.38872 0.03483 0.36381 1.00000
  Ac9 Ac 0.78731 0.44664 0.46263 1.00000
  Ac10 Ac 0.03483 0.38872 0.86381 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.47935 0.52065 0.25000 1.00000
  Pb2 Pb 0.52065 0.47935 0.75000 1.00000
Get direct link