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BePt3

Alexandria ALEX

Alex-ID: agm005495908 · Space group: Pm-3n (#223)

Basic Information

Formula
BePt3
Alex-ID
agm005495908
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
120.18
ų
Cell a
4.9348
Å
Cell b
4.9348
Å
Cell c
4.9348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePt3
Be
2.00 · 25.0%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6151
eV/atom
Formation energy
0.1978
eV/atom
Corrected total energy
-42.3983
eV
Raw total energy
-42.3983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2195
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

BePt2 Pt

Computed at

2023-03-18 09:01:02.912772

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: agm005495908).

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 agm005495908
data_agm005495908
_cell_length_a     4.93482
_cell_length_b     4.93482
_cell_length_c     4.93482
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.17521
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.75000 0.50000 1.00000
  Pt3 Pt 0.25000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.25000 1.00000
  Pt5 Pt 0.50000 0.00000 0.75000 1.00000
  Pt6 Pt 0.75000 0.50000 0.00000 1.00000
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