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Li5(PaZn6)2

Alexandria ALEX

Alex-ID: agm005679508 · Space group: R-3m (#166)

Basic Information

Formula
Li5(PaZn6)2
Alex-ID
agm005679508
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.21
ų
Cell a
6.7684
Å
Cell b
6.7684
Å
Cell c
6.7684
Å
α angle
82.75
°
β angle
82.75
°
γ angle
82.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(PaZn6)2
Li
5.00 · 26.3%
Pa
2.00 · 10.5%
Zn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.1210
eV/atom
Corrected total energy
-46.2040
eV
Raw total energy
-46.2039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5428
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

PaZn2 Li3Zn4 Pa2Zn17

Computed at

2023-06-25 22:46:26.529691

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: agm005679508).

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 agm005679508
data_agm005679508
_cell_length_a     6.76836
_cell_length_b     6.76836
_cell_length_c     6.76836
_cell_angle_alpha  82.75226
_cell_angle_beta   82.75226
_cell_angle_gamma  82.75226
_cell_volume       303.20795
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90079 0.90079 0.90079 1.00000
  Li5 Li 0.09921 0.09921 0.09921 1.00000
  Pa1 Pa 0.64695 0.64695 0.64695 1.00000
  Pa2 Pa 0.35305 0.35305 0.35305 1.00000
  Zn1 Zn 0.29649 0.70351 0.00000 1.00000
  Zn2 Zn 0.70351 1.00000 0.29649 1.00000
  Zn3 Zn 0.00000 0.29649 0.70351 1.00000
  Zn4 Zn 0.70351 0.29649 1.00000 1.00000
  Zn5 Zn 0.29649 0.00000 0.70351 1.00000
  Zn6 Zn 1.00000 0.70351 0.29649 1.00000
  Zn7 Zn 0.34883 0.34883 0.84695 1.00000
  Zn8 Zn 0.34883 0.84695 0.34883 1.00000
  Zn9 Zn 0.84695 0.34883 0.34883 1.00000
  Zn10 Zn 0.65117 0.15305 0.65117 1.00000
  Zn11 Zn 0.65117 0.65117 0.15305 1.00000
  Zn12 Zn 0.15305 0.65117 0.65117 1.00000
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