Navigation

HEAS Data Platform · Materials Science Database

BePdPt2

Alexandria ALEX

Alex-ID: agm002803370 · Space group: I-42d (#122)

Basic Information

Formula
BePdPt2
Alex-ID
agm002803370
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.95
ų
Cell a
3.7245
Å
Cell b
3.7245
Å
Cell c
9.3150
Å
α angle
78.47
°
β angle
78.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePdPt2
Be
2.00 · 25.0%
Pd
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5466
eV/atom
Formation energy
0.1030
eV/atom
Corrected total energy
-41.3662
eV
Raw total energy
-41.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
5.7714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

BePdPt2

Computed at

2016-12-27 02:51:49

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: agm002803370).

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 agm002803370
data_agm002803370
_cell_length_a     3.72455
_cell_length_b     3.72455
_cell_length_c     9.31503
_cell_angle_alpha  78.46764
_cell_angle_beta   78.46764
_cell_angle_gamma  90.00000
_cell_volume       123.94822
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.61570 0.12500 0.25000 1.00000
  Pt2 Pt 0.13430 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.38430 0.75000 1.00000
  Pt4 Pt 0.87500 0.86570 0.75000 1.00000
Get direct link