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Li2PaSb6

Alexandria ALEX

Alex-ID: agm097724262 · Space group: Pm (#6)

Basic Information

Formula
Li2PaSb6
Alex-ID
agm097724262
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
242.22
ų
Cell a
4.7410
Å
Cell b
6.2556
Å
Cell c
8.1670
Å
α angle
89.98
°
β angle
89.89
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaSb6
Li
2.00 · 22.2%
Pa
1.00 · 11.1%
Sb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-39.9801
eV
Raw total energy
-39.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2833_spg2

Decomposition

PaSb2 Sb Li2Sb

Computed at

2025-04-07 01:10:46

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: agm097724262).

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 agm097724262
data_agm097724262
_cell_length_a     4.74105
_cell_length_b     6.25556
_cell_length_c     8.16701
_cell_angle_alpha  89.98238
_cell_angle_beta   89.89173
_cell_angle_gamma  90.02961
_cell_volume       242.21605
_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 0.05502 0.34687 0.69084 1.00000
  Li2 Li 0.05678 0.62772 0.38357 1.00000
  Pa1 Pa 0.55471 0.64788 0.88575 1.00000
  Sb1 Sb 0.05409 0.42667 0.06112 1.00000
  Sb2 Sb 0.55614 0.47464 0.52129 1.00000
  Sb3 Sb 0.55400 0.14702 0.88557 1.00000
  Sb4 Sb 0.55705 0.83310 0.25072 1.00000
  Sb5 Sb 0.05547 0.87831 0.70512 1.00000
  Sb6 Sb 0.05675 0.11779 0.36603 1.00000
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