Navigation

HEAS Data Platform · Materials Science Database

SrBePd2

Alexandria ALEX

Alex-ID: agm002803471 · Space group: I-42d (#122)

Basic Information

Formula
SrBePd2
Alex-ID
agm002803471
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
188.64
ų
Cell a
5.0794
Å
Cell b
5.0794
Å
Cell c
8.1461
Å
α angle
71.83
°
β angle
71.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBePd2
Sr
2.00 · 25.0%
Pd
4.00 · 50.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3216
eV/atom
Formation energy
-0.2770
eV/atom
Corrected total energy
-33.8191
eV
Raw total energy
-33.8191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1123
eV
DOS at Fermi level
3.6305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

SrBe2Pd3 Sr3Be2Pd7 Sr3Pd2

Computed at

2016-12-27 18:05:18

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: agm002803471).

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 agm002803471
data_agm002803471
_cell_length_a     5.07943
_cell_length_b     5.07943
_cell_length_c     8.14610
_cell_angle_alpha  71.83402
_cell_angle_beta   71.83402
_cell_angle_gamma  90.00000
_cell_volume       188.64215
_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
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.41629 0.12500 0.25000 1.00000
  Pd2 Pd 0.33371 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.58371 0.75000 1.00000
  Pd4 Pd 0.87500 0.66629 0.75000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
Get direct link