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Ta3Be7Fe2

Alexandria ALEX

Alex-ID: agm026659486 · Space group: R-3m (#166)

Basic Information

Formula
Ta3Be7Fe2
Alex-ID
agm026659486
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.72
ų
Cell a
4.6004
Å
Cell b
4.6004
Å
Cell c
7.7159
Å
α angle
72.66
°
β angle
107.34
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Be7Fe2
Ta
3.00 · 25.0%
Be
7.00 · 58.3%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-80.6142
eV
Raw total energy
-80.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.6221
Total magnetisation
3.8654
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Be2Fe Ta2Be2Fe TaBe3

Computed at

2025-05-15 16:02:40

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: agm026659486).

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 agm026659486
data_agm026659486
_cell_length_a     4.60037
_cell_length_b     4.60037
_cell_length_c     7.71588
_cell_angle_alpha  72.65778
_cell_angle_beta   107.34222
_cell_angle_gamma  120.04590
_cell_volume       132.71895
_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 0.50000 1.00000
  Ta2 Ta 0.85763 0.14237 0.07296 1.00000
  Ta3 Ta 0.14237 0.85763 0.92704 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.41196 0.07922 0.24475 1.00000
  Be3 Be 0.92078 0.58804 0.24475 1.00000
  Be4 Be 0.41211 0.58789 0.24476 1.00000
  Be5 Be 0.58804 0.92078 0.75525 1.00000
  Be6 Be 0.58789 0.41211 0.75524 1.00000
  Be7 Be 0.07922 0.41196 0.75525 1.00000
  Fe1 Fe 0.66529 0.33471 0.49684 1.00000
  Fe2 Fe 0.33471 0.66529 0.50316 1.00000
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