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TaBe2OsPt

Alexandria ALEX

Alex-ID: agm001475729 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TaBe2OsPt
Alex-ID
agm001475729
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
81.95
ų
Cell a
4.0948
Å
Cell b
4.8874
Å
Cell c
4.0948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBe2OsPt
Be
2.00 · 40.0%
Os
1.00 · 20.0%
Pt
1.00 · 20.0%
Ta
1.00 · 20.0%

Energy & Stability

Energy above hull
1.5734
eV/atom
Formation energy
0.9763
eV/atom
Corrected total energy
-31.7414
eV
Raw total energy
-31.7414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4493
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

TaBeOs BePt

Computed at

2016-10-09 06:44:07

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: agm001475729).

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 agm001475729
data_agm001475729
_cell_length_a     4.09477
_cell_length_b     4.88741
_cell_length_c     4.09477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.94802
_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 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
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