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Ac5Ni2Pb5

Alexandria ALEX

Alex-ID: agm005651942 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Ni2Pb5
Alex-ID
agm005651942
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.94
ų
Cell a
4.6999
Å
Cell b
9.0453
Å
Cell c
9.7911
Å
α angle
84.48
°
β angle
76.11
°
γ angle
74.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ni2Pb5
Ac
5.00 · 41.7%
Ni
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.4308
eV/atom
Corrected total energy
-55.8217
eV
Raw total energy
-55.8217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ac5Pb4 Ac3Pb4 AcNi5

Computed at

2023-06-19 05:27:42.176127

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: agm005651942).

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 agm005651942
data_agm005651942
_cell_length_a     4.69987
_cell_length_b     9.04527
_cell_length_c     9.79115
_cell_angle_alpha  84.47958
_cell_angle_beta   76.11308
_cell_angle_gamma  74.94197
_cell_volume       389.94262
_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 0.50000 0.50000 1.00000
  Ac2 Ac 0.37933 0.31947 0.92188 1.00000
  Ac3 Ac 0.30271 0.07419 0.32040 1.00000
  Ac4 Ac 0.69729 0.92581 0.67960 1.00000
  Ac5 Ac 0.62067 0.68053 0.07812 1.00000
  Ni1 Ni 0.85882 0.52466 0.75770 1.00000
  Ni2 Ni 0.14118 0.47534 0.24230 1.00000
  Pb1 Pb 0.94492 0.76917 0.34100 1.00000
  Pb2 Pb 0.25516 0.68570 0.80397 1.00000
  Pb3 Pb 0.74484 0.31430 0.19603 1.00000
  Pb4 Pb 0.05508 0.23083 0.65900 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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