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Li4PCl

Alexandria ALEX

Alex-ID: agm003281012 · Space group: C2/m (#12)

Basic Information

Formula
Li4PCl
Alex-ID
agm003281012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.64
ų
Cell a
4.2301
Å
Cell b
7.2029
Å
Cell c
7.6178
Å
α angle
103.01
°
β angle
90.00
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PCl
Cl
2.00 · 16.7%
Li
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-1.0862
eV/atom
Corrected total energy
-41.6726
eV
Raw total energy
-41.6726
eV

Electronic Structure

Indirect band gap
1.6371
eV
Direct band gap
1.6417
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_139_spg12

Decomposition

Li3P LiCl

Computed at

2022-01-13 21:55:49

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: agm003281012).

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 agm003281012
data_agm003281012
_cell_length_a     4.23008
_cell_length_b     7.20286
_cell_length_c     7.61782
_cell_angle_alpha  103.00686
_cell_angle_beta   90.00000
_cell_angle_gamma  107.07594
_cell_volume       215.63521
_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
  Cl1 Cl 0.13717 0.27433 0.39496 1.00000
  Cl2 Cl 0.86283 0.72567 0.60504 1.00000
  Li1 Li 0.95035 0.90069 0.27834 1.00000
  Li2 Li 0.04965 0.09931 0.72166 1.00000
  Li3 Li 0.56702 0.13404 0.15362 1.00000
  Li4 Li 0.43298 0.86596 0.84638 1.00000
  Li5 Li 0.19681 0.39362 0.00229 1.00000
  Li6 Li 0.80319 0.60638 0.99771 1.00000
  Li7 Li 0.68120 0.36240 0.59671 1.00000
  Li8 Li 0.31880 0.63760 0.40329 1.00000
  P1 P 0.61646 0.23291 0.86415 1.00000
  P2 P 0.38354 0.76709 0.13585 1.00000
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