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Li5PmAu7

Alexandria ALEX

Alex-ID: agm003679914 · Space group: Imm2 (#44)

Basic Information

Formula
Li5PmAu7
Alex-ID
agm003679914
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
224.97
ų
Cell a
5.3195
Å
Cell b
7.0261
Å
Cell c
7.0261
Å
α angle
82.13
°
β angle
67.76
°
γ angle
67.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PmAu7
Li
5.00 · 38.5%
Pm
1.00 · 7.7%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-0.5157
eV/atom
Corrected total energy
-43.9659
eV
Raw total energy
-43.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Li2PmAu4 LiAu

Computed at

2022-04-10 06:51:27.535480

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: agm003679914).

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 agm003679914
data_agm003679914
_cell_length_a     5.31947
_cell_length_b     7.02615
_cell_length_c     7.02615
_cell_angle_alpha  82.12839
_cell_angle_beta   67.75621
_cell_angle_gamma  67.75621
_cell_volume       224.96804
_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 0.49935 0.00049 0.49446 1.00000
  Li2 Li 0.00570 0.00049 0.49446 1.00000
  Li3 Li 0.49935 0.49446 0.00049 1.00000
  Li4 Li 0.00570 0.49446 0.00049 1.00000
  Li5 Li 0.73295 0.76705 0.76705 1.00000
  Pm1 Pm 0.98996 0.01004 0.01004 1.00000
  Au1 Au 0.65348 0.34652 0.34652 1.00000
  Au2 Au 0.32647 0.67353 0.67353 1.00000
  Au3 Au 0.99373 0.34714 0.66540 1.00000
  Au4 Au 0.99373 0.66540 0.34714 1.00000
  Au5 Au 0.27882 0.22118 0.22118 1.00000
  Au6 Au 0.51038 0.77962 0.19962 1.00000
  Au7 Au 0.51038 0.19962 0.77962 1.00000
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