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Ta2BeRu3

Alexandria ALEX

Alex-ID: agm082359628 · Space group: P4/mmm (#123)

Basic Information

Formula
Ta2BeRu3
Alex-ID
agm082359628
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
87.13
ų
Cell a
3.1142
Å
Cell b
3.1142
Å
Cell c
8.9844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2BeRu3
Ta
2.00 · 33.3%
Be
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.4258
eV/atom
Corrected total energy
-57.8138
eV
Raw total energy
-57.8138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
1.3192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_581_spg123

Decomposition

Ta3Be2Ru5 TaRu

Computed at

2025-04-13 21:11:39

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: agm082359628).

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 agm082359628
data_agm082359628
_cell_length_a     3.11416
_cell_length_b     3.11416
_cell_length_c     8.98439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.13059
_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 0.18573 1.00000
  Ta2 Ta 0.00000 0.00000 0.81427 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.34999 1.00000
  Ru2 Ru 0.50000 0.50000 0.65001 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
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