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HEAS Data Platform · Materials Science Database

Ac2Ni4Sb3Pb

Alexandria ALEX

Alex-ID: agm004532074 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2Ni4Sb3Pb
Alex-ID
agm004532074
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
218.47
ų
Cell a
4.5878
Å
Cell b
4.5878
Å
Cell c
10.3797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ni4Sb3Pb
Ac
2.00 · 20.0%
Ni
4.00 · 40.0%
Sb
3.00 · 30.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-53.2160
eV
Raw total energy
-53.2160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

AcNiSb Ac(NiSb)2 Ni AcPb3

Computed at

2022-06-21 18:52:03.884532

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: agm004532074).

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 agm004532074
data_agm004532074
_cell_length_a     4.58780
_cell_length_b     4.58780
_cell_length_c     10.37971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.47117
_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 0.23442 1.00000
  Ac2 Ac 0.00000 0.50000 0.76558 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.63142 1.00000
  Ni4 Ni 0.00000 0.50000 0.36858 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.87784 1.00000
  Sb3 Sb 0.00000 0.50000 0.12216 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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