Navigation

HEAS Data Platform · Materials Science Database

Ac4Pm7Pb6

Alexandria ALEX

Alex-ID: agm003385877 · Space group: Im-3m (#229)

Basic Information

Formula
Ac4Pm7Pb6
Alex-ID
agm003385877
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
587.65
ų
Cell a
9.1393
Å
Cell b
9.1393
Å
Cell c
9.1393
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pm7Pb6
Ac
4.00 · 23.5%
Pm
7.00 · 41.2%
Pb
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
-0.3222
eV/atom
Corrected total energy
-77.4154
eV
Raw total energy
-77.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7785
Total magnetisation
2.3630
μB

Additional Information

Prototype ID

A4B6C7_1_spg229

Decomposition

Ac2Pm3Pb4 Pm5Pb3 Ac

Computed at

2022-02-12 10:45:57.735115

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: agm003385877).

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 agm003385877
data_agm003385877
_cell_length_a     9.13933
_cell_length_b     9.13933
_cell_length_c     9.13933
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       587.65270
_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 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.75000 0.50000 0.25000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Pm3 Pm 0.50000 0.75000 0.25000 1.00000
  Pm4 Pm 0.75000 0.25000 0.50000 1.00000
  Pm5 Pm 0.25000 0.50000 0.75000 1.00000
  Pm6 Pm 0.50000 0.25000 0.75000 1.00000
  Pm7 Pm 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.69605 0.00000 0.69605 1.00000
  Pb2 Pb 0.69605 0.69605 0.00000 1.00000
  Pb3 Pb 0.00000 0.30395 0.30395 1.00000
  Pb4 Pb 0.30395 0.00000 0.30395 1.00000
  Pb5 Pb 0.30395 0.30395 0.00000 1.00000
  Pb6 Pb 0.00000 0.69605 0.69605 1.00000
Get direct link