Navigation

HEAS Data Platform · Materials Science Database

Ta4BeRu12

Alexandria ALEX

Alex-ID: agm099587809 · Space group: P4/mmm (#123)

Basic Information

Formula
Ta4BeRu12
Alex-ID
agm099587809
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.54
ų
Cell a
7.8361
Å
Cell b
7.8361
Å
Cell c
4.0314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4BeRu12
Ta
4.00 · 23.5%
Be
1.00 · 5.9%
Ru
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-165.0157
eV
Raw total energy
-165.0157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
19.7624
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Ta3Be2Ru5 Ta3Ru5 Ru

Computed at

2025-04-13 06:10:27

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: agm099587809).

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 agm099587809
data_agm099587809
_cell_length_a     7.83608
_cell_length_b     7.83608
_cell_length_c     4.03140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.54441
_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 0.74802 0.74802 0.00000 1.00000
  Ta2 Ta 0.25198 0.74802 0.00000 1.00000
  Ta3 Ta 0.74802 0.25198 0.00000 1.00000
  Ta4 Ta 0.25198 0.25198 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.72816 0.50000 1.00000
  Ru2 Ru 0.50000 0.74672 0.50000 1.00000
  Ru3 Ru 0.00000 0.27184 0.50000 1.00000
  Ru4 Ru 0.50000 0.25328 0.50000 1.00000
  Ru5 Ru 0.72816 0.00000 0.50000 1.00000
  Ru6 Ru 0.27184 0.00000 0.50000 1.00000
  Ru7 Ru 0.74672 0.50000 0.50000 1.00000
  Ru8 Ru 0.25328 0.50000 0.50000 1.00000
  Ru9 Ru 0.00000 0.00000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.00000 1.00000
  Ru11 Ru 0.00000 0.50000 0.00000 1.00000
  Ru12 Ru 0.50000 0.50000 0.00000 1.00000
Get direct link