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TaBe8Fe3

Alexandria ALEX

Alex-ID: agm006019903 · Space group: P3m1 (#156)

Basic Information

Formula
TaBe8Fe3
Alex-ID
agm006019903
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
110.50
ų
Cell a
4.2669
Å
Cell b
4.2669
Å
Cell c
7.0081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBe8Fe3
Ta
1.00 · 8.3%
Be
8.00 · 66.7%
Fe
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-70.2667
eV
Raw total energy
-70.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
2.9491
Total magnetisation
4.0729
μB

Additional Information

Prototype ID

AB3C8_203_spg156

Decomposition

Be2Fe Ta2Be2Fe TaBe3

Computed at

2023-09-07 17:47:37.177127

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: agm006019903).

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 agm006019903
data_agm006019903
_cell_length_a     4.26692
_cell_length_b     4.26692
_cell_length_c     7.00813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.50000
_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 0.55967 1.00000
  Be1 Be 0.33333 0.66667 0.49290 1.00000
  Be2 Be 0.33333 0.66667 0.00341 1.00000
  Be3 Be 0.50297 0.00595 0.76294 1.00000
  Be4 Be 0.50297 0.49703 0.76294 1.00000
  Be5 Be 0.99405 0.49703 0.76294 1.00000
  Be6 Be 0.16422 0.32845 0.23908 1.00000
  Be7 Be 0.16422 0.83578 0.23908 1.00000
  Be8 Be 0.67155 0.83578 0.23908 1.00000
  Fe1 Fe 0.66667 0.33333 0.44097 1.00000
  Fe2 Fe 0.66667 0.33333 0.06159 1.00000
  Fe3 Fe 0.00000 0.00000 0.93544 1.00000
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