Li13(Si5Pd7)2

Alexandria ALEX

Alex-ID: agm005290761 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula

Li13(Si5Pd7)2

Alex-ID

agm005290761

Elements

Sites

Space group

Pnnm (#58)

Crystal system

orthorhombic

Volume

1,047.27

Å³

Cell a

4.3944

Cell b

12.7713

Cell c

18.6605

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li13(Si5Pd7)2

26.00 · 35.1%

20.00 · 27.0%

28.00 · 37.8%

Energy & Stability

Energy above hull

0.0276

eV/atom

Formation energy

-0.5963

eV/atom

Corrected total energy

-347.7441

Raw total energy

-347.7441

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.4176

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A10B13C14_0_spg58

Decomposition

LiSiPd2 Li3(SiPd)2

Computed at

2024-10-05 18:14:36

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: agm005290761).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290761
data_agm005290761
_cell_length_a     4.39442
_cell_length_b     12.77129
_cell_length_c     18.66048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1047.27274
_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 0.00000 0.02285 0.27435 1.00000
  Li2 Li 0.00000 0.97715 0.72565 1.00000
  Li3 Li 0.50000 0.47715 0.77435 1.00000
  Li4 Li 0.50000 0.52285 0.22565 1.00000
  Li5 Li 0.00000 0.21690 0.22292 1.00000
  Li6 Li 0.00000 0.78310 0.77708 1.00000
  Li7 Li 0.50000 0.28310 0.72292 1.00000
  Li8 Li 0.50000 0.71690 0.27708 1.00000
  Li9 Li 0.00000 0.99110 0.13792 1.00000
  Li10 Li 0.00000 0.00890 0.86208 1.00000
  Li11 Li 0.50000 0.50890 0.63792 1.00000
  Li12 Li 0.50000 0.49110 0.36208 1.00000
  Li13 Li 0.00000 0.20518 0.64501 1.00000
  Li14 Li 0.00000 0.79482 0.35499 1.00000
  Li15 Li 0.50000 0.29482 0.14501 1.00000
  Li16 Li 0.50000 0.70518 0.85499 1.00000
  Li17 Li 0.00000 0.00993 0.58407 1.00000
  Li18 Li 0.00000 0.99007 0.41593 1.00000
  Li19 Li 0.50000 0.49007 0.08407 1.00000
  Li20 Li 0.50000 0.50993 0.91593 1.00000
  Li21 Li 0.00000 0.00000 0.00000 1.00000
  Li22 Li 0.50000 0.50000 0.50000 1.00000
  Li23 Li 0.00000 0.78862 0.06333 1.00000
  Li24 Li 0.00000 0.21138 0.93667 1.00000
  Li25 Li 0.50000 0.71138 0.56333 1.00000
  Li26 Li 0.50000 0.28862 0.43667 1.00000
  Si1 Si 0.00000 0.19292 0.50134 1.00000
  Si2 Si 0.00000 0.80708 0.49866 1.00000
  Si3 Si 0.50000 0.30708 0.00134 1.00000
  Si4 Si 0.50000 0.69292 0.99866 1.00000
  Si5 Si 0.00000 0.38378 0.30947 1.00000
  Si6 Si 0.00000 0.61622 0.69053 1.00000
  Si7 Si 0.50000 0.11622 0.80947 1.00000
  Si8 Si 0.50000 0.88378 0.19053 1.00000
  Si9 Si 0.00000 0.38287 0.56396 1.00000
  Si10 Si 0.00000 0.61713 0.43604 1.00000
  Si11 Si 0.50000 0.11713 0.06396 1.00000
  Si12 Si 0.50000 0.88287 0.93604 1.00000
  Si13 Si 0.00000 0.37155 0.06430 1.00000
  Si14 Si 0.00000 0.62845 0.93570 1.00000
  Si15 Si 0.50000 0.12845 0.56430 1.00000
  Si16 Si 0.50000 0.87155 0.43570 1.00000
  Si17 Si 0.00000 0.63304 0.18270 1.00000
  Si18 Si 0.00000 0.36696 0.81730 1.00000
  Si19 Si 0.50000 0.86696 0.68270 1.00000
  Si20 Si 0.50000 0.13304 0.31730 1.00000
  Pd1 Pd 0.00000 0.20666 0.37040 1.00000
  Pd2 Pd 0.00000 0.79334 0.62960 1.00000
  Pd3 Pd 0.50000 0.29334 0.87040 1.00000
  Pd4 Pd 0.50000 0.70666 0.12960 1.00000
  Pd5 Pd 0.00000 0.42669 0.43737 1.00000
  Pd6 Pd 0.00000 0.57331 0.56263 1.00000
  Pd7 Pd 0.50000 0.07331 0.93737 1.00000
  Pd8 Pd 0.50000 0.92669 0.06263 1.00000
  Pd9 Pd 0.00000 0.57752 0.30826 1.00000
  Pd10 Pd 0.00000 0.42248 0.69174 1.00000
  Pd11 Pd 0.50000 0.92248 0.80826 1.00000
  Pd12 Pd 0.50000 0.07752 0.19174 1.00000
  Pd13 Pd 0.00000 0.43654 0.18422 1.00000
  Pd14 Pd 0.00000 0.56346 0.81578 1.00000
  Pd15 Pd 0.50000 0.06346 0.68422 1.00000
  Pd16 Pd 0.50000 0.93654 0.31578 1.00000
  Pd17 Pd 0.00000 0.18455 0.08544 1.00000
  Pd18 Pd 0.00000 0.81545 0.91456 1.00000
  Pd19 Pd 0.50000 0.31545 0.58544 1.00000
  Pd20 Pd 0.50000 0.68455 0.41456 1.00000
  Pd21 Pd 0.00000 0.57291 0.05962 1.00000
  Pd22 Pd 0.00000 0.42709 0.94038 1.00000
  Pd23 Pd 0.50000 0.92709 0.55962 1.00000
  Pd24 Pd 0.50000 0.07291 0.44038 1.00000
  Pd25 Pd 0.00000 0.18662 0.78597 1.00000
  Pd26 Pd 0.00000 0.81338 0.21403 1.00000
  Pd27 Pd 0.50000 0.31338 0.28597 1.00000
  Pd28 Pd 0.50000 0.68662 0.71403 1.00000

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