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Li2CePmAu4

Alexandria ALEX

Alex-ID: agm033741066 · Space group: R-3m (#166)

Basic Information

Formula
Li2CePmAu4
Alex-ID
agm033741066
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.01
ų
Cell a
9.7590
Å
Cell b
9.7590
Å
Cell c
9.7590
Å
α angle
27.34
°
β angle
27.34
°
γ angle
27.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CePmAu4
Li
2.00 · 25.0%
Ce
1.00 · 12.5%
Pm
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.6626
eV/atom
Corrected total energy
-32.9220
eV
Raw total energy
-32.9220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3327
Total magnetisation
0.9232
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

LiPmAu2 LiCeAu2

Computed at

2024-12-22 00:54:10

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: agm033741066).

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 agm033741066
data_agm033741066
_cell_length_a     9.75904
_cell_length_b     9.75904
_cell_length_c     9.75904
_cell_angle_alpha  27.34094
_cell_angle_beta   27.34094
_cell_angle_gamma  27.34094
_cell_volume       173.01009
_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 0.25136 0.25136 0.25136 1.00000
  Li2 Li 0.74864 0.74864 0.74864 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.60988 0.60988 0.60988 1.00000
  Au2 Au 0.11002 0.11002 0.11002 1.00000
  Au3 Au 0.88998 0.88998 0.88998 1.00000
  Au4 Au 0.39012 0.39012 0.39012 1.00000
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