Navigation

HEAS Data Platform · Materials Science Database

Li2PaAs2

Alexandria ALEX

Alex-ID: agm045594429 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Li2PaAs2
Alex-ID
agm045594429
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
105.57
ų
Cell a
4.1907
Å
Cell b
4.1907
Å
Cell c
6.9412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PaAs2
Li
2.00 · 40.0%
Pa
1.00 · 20.0%
As
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.8416
eV/atom
Corrected total energy
-26.8333
eV
Raw total energy
-26.8333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.0577
Total magnetisation
1.0174
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

Pa3As4 Li3As

Computed at

2024-12-22 00:27:51

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: agm045594429).

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 agm045594429
data_agm045594429
_cell_length_a     4.19074
_cell_length_b     4.19074
_cell_length_c     6.94124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       105.57193
_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 0.33333 0.66667 0.62408 1.00000
  Li2 Li 0.66667 0.33333 0.37592 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.23410 1.00000
  As2 As 0.66667 0.33333 0.76590 1.00000
Get direct link