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Be2Os2Pt

Alexandria ALEX

Alex-ID: agm005410147 · Space group: I4/mmm (#139)

Basic Information

Formula
Be2Os2Pt
Alex-ID
agm005410147
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
64.99
ų
Cell a
4.9966
Å
Cell b
4.9966
Å
Cell c
4.9966
Å
α angle
133.26
°
β angle
133.26
°
γ angle
68.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Os2Pt
Be
2.00 · 40.0%
Os
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8185
eV/atom
Formation energy
0.4194
eV/atom
Corrected total energy
-33.9030
eV
Raw total energy
-33.9030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1123
eV
DOS at Fermi level
2.8375
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

Be6OsPt5 Be3Os2 Os

Computed at

2023-03-17 10:23:54.897217

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: agm005410147).

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 agm005410147
data_agm005410147
_cell_length_a     4.99664
_cell_length_b     4.99664
_cell_length_c     4.99664
_cell_angle_alpha  133.26266
_cell_angle_beta   133.26266
_cell_angle_gamma  68.24196
_cell_volume       64.99122
_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 0.62838 0.62838 0.00000 1.00000
  Be2 Be 0.37162 0.37162 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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