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Ac4Ga2Pb5

Alexandria ALEX

Alex-ID: agm003367516 · Space group: P2/m (#10)

Basic Information

Formula
Ac4Ga2Pb5
Alex-ID
agm003367516
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
358.48
ų
Cell a
3.8497
Å
Cell b
8.6145
Å
Cell c
10.8446
Å
α angle
94.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Ga2Pb5
Ac
4.00 · 36.4%
Ga
2.00 · 18.2%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-45.6445
eV
Raw total energy
-45.6445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
7.5478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ac3Pb4 AcGa2 AcPb3

Computed at

2022-02-05 03:04:40.296020

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: agm003367516).

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 agm003367516
data_agm003367516
_cell_length_a     3.84968
_cell_length_b     8.61450
_cell_length_c     10.84462
_cell_angle_alpha  94.61173
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.47658
_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 0.50000 0.74545 0.56450 1.00000
  Ac2 Ac 0.50000 0.17505 0.86967 1.00000
  Ac3 Ac 0.50000 0.25455 0.43550 1.00000
  Ac4 Ac 0.50000 0.82495 0.13033 1.00000
  Ga1 Ga 0.00000 0.06261 0.62381 1.00000
  Ga2 Ga 0.00000 0.93739 0.37619 1.00000
  Pb1 Pb 0.00000 0.56766 0.30761 1.00000
  Pb2 Pb 0.00000 0.18102 0.16005 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.81898 0.83995 1.00000
  Pb5 Pb 0.00000 0.43234 0.69239 1.00000
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