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LiCrPd4

Alexandria ALEX

Alex-ID: agm005837331 · Space group: Fddd (#70)

Basic Information

Formula
LiCrPd4
Alex-ID
agm005837331
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
183.11
ų
Cell a
8.5562
Å
Cell b
5.3474
Å
Cell c
5.3474
Å
α angle
117.66
°
β angle
62.77
°
γ angle
117.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrPd4
Li
2.00 · 16.7%
Cr
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.0692
eV/atom
Corrected total energy
-65.4477
eV
Raw total energy
-65.4477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.2919
Total magnetisation
6.7057
μB

Additional Information

Prototype ID

ABC4_2623_spg70

Decomposition

LiPd3 Cr3Pd5 Li3Pd5

Computed at

2023-07-29 00:07:18.484045

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: agm005837331).

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 agm005837331
data_agm005837331
_cell_length_a     8.55615
_cell_length_b     5.34736
_cell_length_c     5.34736
_cell_angle_alpha  117.65972
_cell_angle_beta   62.77095
_cell_angle_gamma  117.22904
_cell_volume       183.11194
_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 0.75000 0.75000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.25000 0.25000 1.00000
  Pd1 Pd 0.30629 0.40348 0.09757 1.00000
  Pd2 Pd 0.69371 0.59615 0.90280 1.00000
  Pd3 Pd 0.19371 0.34720 0.65385 1.00000
  Pd4 Pd 0.19371 0.84652 0.15243 1.00000
  Pd5 Pd 0.80629 0.15243 0.84652 1.00000
  Pd6 Pd 0.30629 0.90280 0.59615 1.00000
  Pd7 Pd 0.80629 0.65385 0.34720 1.00000
  Pd8 Pd 0.69371 0.09757 0.40348 1.00000
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