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Be3CoPt2

Alexandria ALEX

Alex-ID: agm034987074 · Space group: Cmmm (#65)

Basic Information

Formula
Be3CoPt2
Alex-ID
agm034987074
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
126.80
ų
Cell a
6.2026
Å
Cell b
6.2026
Å
Cell c
5.4926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3CoPt2
Be
6.00 · 50.0%
Co
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.6302
eV/atom
Corrected total energy
-68.5189
eV
Raw total energy
-68.5189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
1.8104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Be4CoPt3 Be2CoPt

Computed at

2024-09-13 11:03:14.256462

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: agm034987074).

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 agm034987074
data_agm034987074
_cell_length_a     6.20257
_cell_length_b     6.20257
_cell_length_c     5.49261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12671
_cell_volume       126.79666
_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 0.32586 0.67414 0.77587 1.00000
  Be2 Be 0.00000 0.00000 0.23678 1.00000
  Be3 Be 0.67414 0.32586 0.22413 1.00000
  Be4 Be 0.32586 0.67414 0.22413 1.00000
  Be5 Be 0.67414 0.32586 0.77587 1.00000
  Be6 Be 0.00000 0.00000 0.76322 1.00000
  Co1 Co 0.83356 0.16644 0.00000 1.00000
  Co2 Co 0.16644 0.83356 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.83377 0.16623 0.50000 1.00000
  Pt4 Pt 0.16623 0.83377 0.50000 1.00000
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