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Li2Er3(As2Pd)2

Alexandria ALEX

Alex-ID: agm024294459 · Space group: P-3m1 (#164)

Basic Information

Formula
Li2Er3(As2Pd)2
Alex-ID
agm024294459
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
223.73
ų
Cell a
4.3010
Å
Cell b
4.3010
Å
Cell c
13.9656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er3(As2Pd)2
Li
2.00 · 18.2%
Er
3.00 · 27.3%
As
4.00 · 36.4%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-1.0753
eV/atom
Corrected total energy
-58.3278
eV
Raw total energy
-58.3278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

Li3ErAs2 ErAsPd Li4As6Pd7 ErAs

Computed at

2024-12-31 10:06:43

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: agm024294459).

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 agm024294459
data_agm024294459
_cell_length_a     4.30097
_cell_length_b     4.30097
_cell_length_c     13.96562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.72964
_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 0.66667 0.33333 0.93688 1.00000
  Li2 Li 0.33333 0.66667 0.06312 1.00000
  Er1 Er 0.00000 0.00000 0.23009 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.76991 1.00000
  As1 As 0.66667 0.33333 0.62117 1.00000
  As2 As 0.33333 0.66667 0.37883 1.00000
  As3 As 0.66667 0.33333 0.13068 1.00000
  As4 As 0.33333 0.66667 0.86932 1.00000
  Pd1 Pd 0.66667 0.33333 0.34573 1.00000
  Pd2 Pd 0.33333 0.66667 0.65427 1.00000
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