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Ta3Al8Re3

Alexandria ALEX

Alex-ID: agm008378733 · Space group: Immm (#71)

Basic Information

Formula
Ta3Al8Re3
Alex-ID
agm008378733
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.15
ų
Cell a
7.7610
Å
Cell b
7.7610
Å
Cell c
7.7610
Å
α angle
149.34
°
β angle
102.32
°
γ angle
85.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Al8Re3
Ta
3.00 · 21.4%
Al
8.00 · 57.1%
Re
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3506
eV/atom
Formation energy
-0.0009
eV/atom
Corrected total energy
-102.8793
eV
Raw total energy
-102.8793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
7.5812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_114_spg12

Decomposition

TaAl3 Al11Re4 TaRe

Computed at

2024-03-03 00:14:35.444038

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: agm008378733).

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 agm008378733
data_agm008378733
_cell_length_a     7.76095
_cell_length_b     7.76095
_cell_length_c     7.76095
_cell_angle_alpha  149.33926
_cell_angle_beta   102.32459
_cell_angle_gamma  85.77625
_cell_volume       227.14613
_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 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.22522 0.72522 0.50000 1.00000
  Ta3 Ta 0.77478 0.27478 0.50000 1.00000
  Al1 Al 0.64212 0.85102 0.79110 1.00000
  Al2 Al 0.35788 0.14898 0.20890 1.00000
  Al3 Al 0.05993 0.85102 0.20890 1.00000
  Al4 Al 0.94007 0.14898 0.79110 1.00000
  Al5 Al 0.50458 0.63127 0.87332 1.00000
  Al6 Al 0.49542 0.36873 0.12668 1.00000
  Al7 Al 0.75795 0.63127 0.12668 1.00000
  Al8 Al 0.24205 0.36873 0.87332 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.15796 0.50000 0.65796 1.00000
  Re3 Re 0.84204 0.50000 0.34204 1.00000
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