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Ac5PmPb3

Alexandria ALEX

Alex-ID: agm003565792 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ac5PmPb3
Alex-ID
agm003565792
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
669.81
ų
Cell a
7.2452
Å
Cell b
10.3332
Å
Cell c
10.3315
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5PmPb3
Ac
10.00 · 55.6%
Pm
2.00 · 11.1%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-78.8143
eV
Raw total energy
-78.8143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.9424
Total magnetisation
6.1422
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Ac5Pb3 Ac2Pm3Pb4 Ac

Computed at

2022-03-25 04:09:05.434932

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: agm003565792).

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 agm003565792
data_agm003565792
_cell_length_a     7.24516
_cell_length_b     10.33318
_cell_length_c     10.33149
_cell_angle_alpha  120.00540
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       669.80997
_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 0.66668 0.33337 1.00000
  Ac2 Ac 0.50000 0.33332 0.66663 1.00000
  Ac3 Ac 0.00000 0.33332 0.66663 1.00000
  Ac4 Ac 0.50000 0.66668 0.33337 1.00000
  Ac5 Ac 0.75000 0.67392 0.67394 1.00000
  Ac6 Ac 0.75000 0.99999 0.32606 1.00000
  Ac7 Ac 0.75000 0.32602 0.00000 1.00000
  Ac8 Ac 0.25000 0.32608 0.32606 1.00000
  Ac9 Ac 0.25000 0.00001 0.67394 1.00000
  Ac10 Ac 0.25000 0.67398 1.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75000 0.33519 0.33525 1.00000
  Pb2 Pb 0.75000 0.99994 0.66475 1.00000
  Pb3 Pb 0.75000 0.66473 1.00000 1.00000
  Pb4 Pb 0.25000 0.66481 0.66475 1.00000
  Pb5 Pb 0.25000 0.00006 0.33525 1.00000
  Pb6 Pb 0.25000 0.33527 0.00000 1.00000
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