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Ta4BePt

Alexandria ALEX

Alex-ID: agm005877832 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Ta4BePt
Alex-ID
agm005877832
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
196.60
ų
Cell a
5.1021
Å
Cell b
6.2075
Å
Cell c
6.2075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4BePt
Ta
8.00 · 66.7%
Be
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.2759
eV/atom
Corrected total energy
-117.7598
eV
Raw total energy
-117.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Ta2Be2Pt Ta7Pt Ta3Pt

Computed at

2023-07-27 06:10:21.643025

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: agm005877832).

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 agm005877832
data_agm005877832
_cell_length_a     5.10214
_cell_length_b     6.20748
_cell_length_c     6.20748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.59980
_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
  Ta1 Ta 0.00000 0.17341 0.64297 1.00000
  Ta2 Ta 0.00000 0.82659 0.35703 1.00000
  Ta3 Ta 0.00000 0.35703 0.17341 1.00000
  Ta4 Ta 0.00000 0.64297 0.82659 1.00000
  Ta5 Ta 0.50000 0.82659 0.64297 1.00000
  Ta6 Ta 0.50000 0.17341 0.35703 1.00000
  Ta7 Ta 0.50000 0.64297 0.17341 1.00000
  Ta8 Ta 0.50000 0.35703 0.82659 1.00000
  Be1 Be 0.25000 0.50000 0.50000 1.00000
  Be2 Be 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.25000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.00000 0.00000 1.00000
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