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Li4P2Au5

Alexandria ALEX

Alex-ID: agm005659239 · Space group: P2/m (#10)

Basic Information

Formula
Li4P2Au5
Alex-ID
agm005659239
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.47
ų
Cell a
3.4735
Å
Cell b
6.5353
Å
Cell c
8.1958
Å
α angle
97.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4P2Au5
Li
4.00 · 36.4%
P
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.3902
eV/atom
Corrected total energy
-39.1536
eV
Raw total energy
-39.1536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Li2PAu LiAu3 PAu

Computed at

2023-06-22 00:59:31.090326

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: agm005659239).

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 agm005659239
data_agm005659239
_cell_length_a     3.47347
_cell_length_b     6.53526
_cell_length_c     8.19582
_cell_angle_alpha  97.46317
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.46925
_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 0.50000 0.75883 0.57115 1.00000
  Li2 Li 0.50000 0.19595 0.87250 1.00000
  Li3 Li 0.50000 0.24117 0.42885 1.00000
  Li4 Li 0.50000 0.80405 0.12750 1.00000
  P1 P 0.00000 0.07245 0.62485 1.00000
  P2 P 0.00000 0.92755 0.37515 1.00000
  Au1 Au 0.00000 0.54813 0.33684 1.00000
  Au2 Au 0.00000 0.14905 0.15053 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.85095 0.84947 1.00000
  Au5 Au 0.00000 0.45187 0.66316 1.00000
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