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Li4P2Au

Alexandria ALEX

Alex-ID: agm006036795 · Space group: R-3m (#166)

Basic Information

Formula
Li4P2Au
Alex-ID
agm006036795
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.18
ų
Cell a
4.2415
Å
Cell b
4.2415
Å
Cell c
8.3996
Å
α angle
75.38
°
β angle
75.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4P2Au
Li
4.00 · 57.1%
P
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.5371
eV/atom
Corrected total energy
-25.5121
eV
Raw total energy
-25.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

LiP Li2PAu Li3P

Computed at

2023-10-13 18:03:22

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: agm006036795).

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 agm006036795
data_agm006036795
_cell_length_a     4.24147
_cell_length_b     4.24147
_cell_length_c     8.39963
_cell_angle_alpha  75.37574
_cell_angle_beta   75.37573
_cell_angle_gamma  60.00003
_cell_volume       125.18005
_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 0.39634 0.39634 0.81100 1.00000
  Li2 Li 0.20165 0.20165 0.39504 1.00000
  Li3 Li 0.79835 0.79835 0.60496 1.00000
  Li4 Li 0.60366 0.60366 0.18900 1.00000
  P1 P 0.09677 0.09677 0.70970 1.00000
  P2 P 0.90323 0.90323 0.29030 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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