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SrLiCd3Pd

Alexandria ALEX

Alex-ID: agm005044367 · Space group: Cmcm (#63)

Basic Information

Formula
SrLiCd3Pd
Alex-ID
agm005044367
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
284.32
ų
Cell a
6.0284
Å
Cell b
6.9375
Å
Cell c
7.6322
Å
α angle
117.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiCd3Pd
Sr
2.00 · 16.7%
Li
2.00 · 16.7%
Cd
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.2572
eV/atom
Corrected total energy
-26.2198
eV
Raw total energy
-26.2198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
6.9037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

SrCd2Pd LiCd

Computed at

2022-07-06 02:29:45.359990

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: agm005044367).

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 agm005044367
data_agm005044367
_cell_length_a     6.02843
_cell_length_b     6.93747
_cell_length_c     7.63219
_cell_angle_alpha  117.03195
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.32291
_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
  Sr1 Sr 0.75000 0.28856 0.57712 1.00000
  Sr2 Sr 0.25000 0.71144 0.42288 1.00000
  Li1 Li 0.25000 0.93651 0.87303 1.00000
  Li2 Li 0.75000 0.06349 0.12697 1.00000
  Cd1 Cd 0.25000 0.14864 0.29729 1.00000
  Cd2 Cd 0.00000 0.29087 1.00000 1.00000
  Cd3 Cd 0.50000 0.70913 0.00000 1.00000
  Cd4 Cd 0.50000 0.29087 1.00000 1.00000
  Cd5 Cd 0.00000 0.70913 0.00000 1.00000
  Cd6 Cd 0.75000 0.85136 0.70271 1.00000
  Pd1 Pd 0.25000 0.35438 0.70876 1.00000
  Pd2 Pd 0.75000 0.64562 0.29124 1.00000
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