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Li2Pa2Te5

Alexandria ALEX

Alex-ID: agm003314101 · Space group: Ima2 (#46)

Basic Information

Formula
Li2Pa2Te5
Alex-ID
agm003314101
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
529.69
ų
Cell a
7.8768
Å
Cell b
7.4235
Å
Cell c
10.5521
Å
α angle
110.59
°
β angle
111.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pa2Te5
Li
4.00 · 22.2%
Pa
4.00 · 22.2%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.7799
eV/atom
Corrected total energy
-91.1050
eV
Raw total energy
-91.1050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
10.9113
Total magnetisation
4.0278
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Li2Te PaTe2

Computed at

2022-01-20 04:25:13.469358

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: agm003314101).

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 agm003314101
data_agm003314101
_cell_length_a     7.87676
_cell_length_b     7.42354
_cell_length_c     10.55209
_cell_angle_alpha  110.59479
_cell_angle_beta   111.91508
_cell_angle_gamma  90.00000
_cell_volume       529.68846
_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 1.00000 0.96064 1.00000 1.00000
  Li2 Li 0.50000 0.46064 1.00000 1.00000
  Li3 Li 0.13544 0.34205 0.50000 1.00000
  Li4 Li 0.86456 0.84205 0.50000 1.00000
  Pa1 Pa 0.15792 0.61364 0.17889 1.00000
  Pa2 Pa 0.84208 0.43475 0.82111 1.00000
  Pa3 Pa 0.52097 0.11364 0.17888 1.00000
  Pa4 Pa 0.47903 0.93475 0.82111 1.00000
  Te1 Te 0.24097 0.69976 0.93016 1.00000
  Te2 Te 0.75903 0.76961 0.06984 1.00000
  Te3 Te 0.18919 0.19976 0.93016 1.00000
  Te4 Te 0.81081 0.26961 0.06984 1.00000
  Te5 Te 0.25396 0.05650 0.30586 1.00000
  Te6 Te 0.74604 0.75063 0.69414 1.00000
  Te7 Te 0.55190 0.55650 0.30586 1.00000
  Te8 Te 0.44810 0.25063 0.69414 1.00000
  Te9 Te 0.19098 0.70842 0.50000 1.00000
  Te10 Te 0.80902 0.20842 0.50000 1.00000
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