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Li8YP4

Alexandria ALEX

Alex-ID: agm097805565 · Space group: Pm (#6)

Basic Information

Formula
Li8YP4
Alex-ID
agm097805565
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
211.40
ų
Cell a
4.0370
Å
Cell b
7.6431
Å
Cell c
7.5311
Å
α angle
114.53
°
β angle
90.06
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8YP4
Li
8.00 · 61.5%
Y
1.00 · 7.7%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.7253
eV/atom
Corrected total energy
-52.8422
eV
Raw total energy
-52.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1347_spg6

Decomposition

Li3YP2 Li3P LiP

Computed at

2025-06-16 13:15:04

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: agm097805565).

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 agm097805565
data_agm097805565
_cell_length_a     4.03701
_cell_length_b     7.64313
_cell_length_c     7.53111
_cell_angle_alpha  114.53286
_cell_angle_beta   90.05542
_cell_angle_gamma  90.02054
_cell_volume       211.39682
_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 0.73122 0.12055 0.42868 1.00000
  Li2 Li 0.73216 0.92746 0.69301 1.00000
  Li3 Li 0.73065 0.67856 0.28645 1.00000
  Li4 Li 0.73063 0.65747 0.89827 1.00000
  Li5 Li 0.72940 0.29368 0.89691 1.00000
  Li6 Li 0.23033 0.37632 0.67067 1.00000
  Li7 Li 0.23061 0.87816 0.15127 1.00000
  Li8 Li 0.23193 0.70645 0.59819 1.00000
  Y1 Y 0.23039 0.30040 0.23097 1.00000
  P1 P 0.72998 0.02891 0.05536 1.00000
  P2 P 0.23142 0.00747 0.53656 1.00000
  P3 P 0.23020 0.52674 0.03257 1.00000
  P4 P 0.73108 0.49782 0.52106 1.00000
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