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BePt

Alexandria ALEX

Alex-ID: agm005433058 · Space group: Cm (#8)

Basic Information

Formula
BePt
Alex-ID
agm005433058
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.16
ų
Cell a
4.4732
Å
Cell b
4.4732
Å
Cell c
6.1464
Å
α angle
78.56
°
β angle
78.56
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePt
Be
3.00 · 50.0%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.6097
eV/atom
Corrected total energy
-33.1009
eV
Raw total energy
-33.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
1.2218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1680_spg8

Decomposition

BePt

Computed at

2023-03-19 05:43:06.744065

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: agm005433058).

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 agm005433058
data_agm005433058
_cell_length_a     4.47324
_cell_length_b     4.47324
_cell_length_c     6.14637
_cell_angle_alpha  78.55597
_cell_angle_beta   78.55597
_cell_angle_gamma  36.87059
_cell_volume       72.16226
_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 0.94090 0.94090 0.02685 1.00000
  Be2 Be 0.61476 0.61476 0.26616 1.00000
  Be3 Be 0.71659 0.71659 0.63874 1.00000
  Pt1 Pt 0.33211 0.33211 0.33529 1.00000
  Pt2 Pt 0.00415 0.00415 0.62769 1.00000
  Pt3 Pt 0.22483 0.22483 0.93861 1.00000
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