Navigation

HEAS Data Platform · Materials Science Database

Be2Pt3

Alexandria ALEX

Alex-ID: agm005506865 · Space group: Fdd2 (#43)

Basic Information

Formula
Be2Pt3
Alex-ID
agm005506865
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
128.02
ų
Cell a
10.1423
Å
Cell b
8.8689
Å
Cell c
5.3183
Å
α angle
87.52
°
β angle
60.88
°
γ angle
31.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Pt3
Be
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
-0.4427
eV/atom
Corrected total energy
-55.8600
eV
Raw total energy
-55.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0528
eV
DOS at Fermi level
2.7902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_508_spg43

Decomposition

Be5Pt6 Be3Pt5

Computed at

2023-03-19 16:56:25.546031

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: agm005506865).

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 agm005506865
data_agm005506865
_cell_length_a     10.14232
_cell_length_b     8.86888
_cell_length_c     5.31829
_cell_angle_alpha  87.52436
_cell_angle_beta   60.88297
_cell_angle_gamma  31.59267
_cell_volume       128.01891
_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 0.04768 0.02885 0.59727 1.00000
  Be2 Be 0.32620 0.59727 0.02885 1.00000
  Be3 Be 0.22115 0.20232 0.92380 1.00000
  Be4 Be 0.65273 0.92380 0.20232 1.00000
  Pt1 Pt 0.53768 0.76926 0.30339 1.00000
  Pt2 Pt 0.38967 0.30339 0.76926 1.00000
  Pt3 Pt 0.48074 0.71232 0.86033 1.00000
  Pt4 Pt 0.94661 0.86033 0.71232 1.00000
  Pt5 Pt 0.69877 0.30123 0.30123 1.00000
  Pt6 Pt 0.94877 0.55123 0.55123 1.00000
Get direct link