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Be4CoCuPt2

Alexandria ALEX

Alex-ID: agm044974500 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Be4CoCuPt2
Alex-ID
agm044974500
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.41
ų
Cell a
6.7226
Å
Cell b
6.7226
Å
Cell c
6.7226
Å
α angle
33.72
°
β angle
33.72
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4CoCuPt2
Be
4.00 · 50.0%
Co
1.00 · 12.5%
Cu
1.00 · 12.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.5170
eV/atom
Corrected total energy
-42.5002
eV
Raw total energy
-42.5002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.8637
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Be2Pt Be2CoPt Cu

Computed at

2024-10-03 02:14:53.067780

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: agm044974500).

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 agm044974500
data_agm044974500
_cell_length_a     6.72257
_cell_length_b     6.72257
_cell_length_c     6.72257
_cell_angle_alpha  33.71870
_cell_angle_beta   33.71870
_cell_angle_gamma  33.71870
_cell_volume       83.41247
_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 0.37963 0.37963 0.37963 1.00000
  Be2 Be 0.87236 0.87236 0.87236 1.00000
  Be3 Be 0.12764 0.12764 0.12764 1.00000
  Be4 Be 0.62037 0.62037 0.62037 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.74905 0.74905 0.74905 1.00000
  Pt2 Pt 0.25095 0.25095 0.25095 1.00000
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