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TaBe4P

Alexandria ALEX

Alex-ID: agm005483629 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
TaBe4P
Alex-ID
agm005483629
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
63.48
ų
Cell a
4.4778
Å
Cell b
4.4778
Å
Cell c
4.4778
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBe4P
Ta
1.00 · 16.7%
Be
4.00 · 66.7%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5064
eV/atom
Formation energy
0.1552
eV/atom
Corrected total energy
-31.2362
eV
Raw total energy
-31.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5895
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta2Be17 Be3P2 TaP

Computed at

2023-03-18 07:17:08.419348

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: agm005483629).

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 agm005483629
data_agm005483629
_cell_length_a     4.47775
_cell_length_b     4.47775
_cell_length_c     4.47775
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       63.48418
_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 0.00000 0.00000 1.00000
  Be1 Be 0.88403 0.37199 0.37199 1.00000
  Be2 Be 0.37199 0.37199 0.88403 1.00000
  Be3 Be 0.37199 0.88403 0.37199 1.00000
  Be4 Be 0.37199 0.37199 0.37199 1.00000
  P1 P 0.75000 0.75000 0.75000 1.00000
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