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Ac5(HPb)2

Alexandria ALEX

Alex-ID: agm007234765 · Space group: Ima2 (#46)

Basic Information

Formula
Ac5(HPb)2
Alex-ID
agm007234765
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
586.11
ų
Cell a
12.5722
Å
Cell b
12.5722
Å
Cell c
12.5722
Å
α angle
147.27
°
β angle
146.80
°
γ angle
47.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(HPb)2
Ac
10.00 · 55.6%
H
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.3947
eV/atom
Corrected total energy
-75.9813
eV
Raw total energy
-75.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
16.9302
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_144_spg8

Decomposition

Ac5Pb3 AcH2 Ac

Computed at

2024-07-09 17:18:18.923814

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: agm007234765).

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 agm007234765
data_agm007234765
_cell_length_a     12.57220
_cell_length_b     12.57220
_cell_length_c     12.57220
_cell_angle_alpha  147.26686
_cell_angle_beta   146.79998
_cell_angle_gamma  47.31539
_cell_volume       586.10573
_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 0.24434 0.71050 0.96474 1.00000
  Ac2 Ac 0.75566 0.72040 0.46616 1.00000
  Ac3 Ac 0.24576 0.21050 0.46616 1.00000
  Ac4 Ac 0.75424 0.22040 0.96474 1.00000
  Ac5 Ac 0.63171 0.12428 0.44525 1.00000
  Ac6 Ac 0.36829 0.81354 0.49256 1.00000
  Ac7 Ac 0.17902 0.62428 0.49256 1.00000
  Ac8 Ac 0.82098 0.31354 0.44525 1.00000
  Ac9 Ac 0.80992 0.71495 0.02487 1.00000
  Ac10 Ac 0.19008 0.21495 0.90504 1.00000
  H1 H 0.50000 0.96492 0.46492 1.00000
  H2 H 0.00000 0.46492 0.46492 1.00000
  H3 H 0.85809 0.35289 0.71098 1.00000
  H4 H 0.14191 0.85289 0.49480 1.00000
  Pb1 Pb 0.59773 0.57464 0.95911 1.00000
  Pb2 Pb 0.40227 0.36138 0.97691 1.00000
  Pb3 Pb 0.11553 0.07464 0.97691 1.00000
  Pb4 Pb 0.88447 0.86138 0.95911 1.00000
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