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SrBeSi2Pd

Alexandria ALEX

Alex-ID: agm005019252 · Space group: I-4m2 (#119)

Basic Information

Formula
SrBeSi2Pd
Alex-ID
agm005019252
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
87.96
ų
Cell a
4.1460
Å
Cell b
4.1460
Å
Cell c
5.8976
Å
α angle
110.58
°
β angle
110.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBeSi2Pd
Sr
1.00 · 20.0%
Be
1.00 · 20.0%
Si
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.4568
eV/atom
Corrected total energy
-23.7384
eV
Raw total energy
-23.7384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1838
eV
DOS at Fermi level
2.7707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Sr2Si5Pd3 Be5Pd SrSi3Pd Sr2Si3Pd

Computed at

2022-07-03 23:05:00.401637

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: agm005019252).

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 agm005019252
data_agm005019252
_cell_length_a     4.14603
_cell_length_b     4.14603
_cell_length_c     5.89755
_cell_angle_alpha  110.57935
_cell_angle_beta   110.57935
_cell_angle_gamma  90.00000
_cell_volume       87.96356
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.62125 0.62125 0.24249 1.00000
  Si2 Si 0.37875 0.37875 0.75751 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
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