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Ac7Sn(PbN)2

Alexandria ALEX

Alex-ID: agm004592694 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac7Sn(PbN)2
Alex-ID
agm004592694
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
394.06
ų
Cell a
5.2997
Å
Cell b
5.2997
Å
Cell c
14.5225
Å
α angle
79.48
°
β angle
79.48
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Sn(PbN)2
Ac
7.00 · 58.3%
Sn
1.00 · 8.3%
Pb
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.7927
eV/atom
Corrected total energy
-65.5964
eV
Raw total energy
-65.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

Ac5Sn3N Ac5Pb3N AcN Ac

Computed at

2022-06-26 12:58:21.455957

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: agm004592694).

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 agm004592694
data_agm004592694
_cell_length_a     5.29969
_cell_length_b     5.29969
_cell_length_c     14.52253
_cell_angle_alpha  79.48002
_cell_angle_beta   79.48002
_cell_angle_gamma  89.99151
_cell_volume       394.06076
_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 0.00000 1.00000
  Ac2 Ac 0.30412 0.30412 0.38974 1.00000
  Ac3 Ac 0.69588 0.69588 0.61026 1.00000
  Ac4 Ac 0.90573 0.40571 0.18734 1.00000
  Ac5 Ac 0.40571 0.90573 0.18734 1.00000
  Ac6 Ac 0.59429 0.09427 0.81266 1.00000
  Ac7 Ac 0.09427 0.59429 0.81266 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.81893 0.81893 0.36026 1.00000
  Pb2 Pb 0.18107 0.18107 0.63974 1.00000
  N1 N 0.60139 0.60139 0.79824 1.00000
  N2 N 0.39861 0.39861 0.20176 1.00000
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