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Ta2Cr2GaRu5

Alexandria ALEX

Alex-ID: agm005134472 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2Cr2GaRu5
Alex-ID
agm005134472
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
297.47
ų
Cell a
3.5063
Å
Cell b
9.2108
Å
Cell c
9.2108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cr2GaRu5
Ta
4.00 · 20.0%
Cr
4.00 · 20.0%
Ga
2.00 · 10.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.3187
eV/atom
Formation energy
-0.0068
eV/atom
Corrected total energy
-184.8575
eV
Raw total energy
-184.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0346
eV
DOS at Fermi level
17.5377
Total magnetisation
-0.0105
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ta3Ru5 TaGaRu2 Ru Cr

Computed at

2022-07-14 17:46:33.548055

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: agm005134472).

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 agm005134472
data_agm005134472
_cell_length_a     3.50633
_cell_length_b     9.21078
_cell_length_c     9.21078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.47147
_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 0.67313 0.17313 1.00000
  Ta2 Ta 0.00000 0.32687 0.82687 1.00000
  Ta3 Ta 0.00000 0.17313 0.32687 1.00000
  Ta4 Ta 0.00000 0.82687 0.67313 1.00000
  Cr1 Cr 0.00000 0.13006 0.63006 1.00000
  Cr2 Cr 0.00000 0.86994 0.36994 1.00000
  Cr3 Cr 0.00000 0.63006 0.86994 1.00000
  Cr4 Cr 0.00000 0.36994 0.13006 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.20428 0.06695 1.00000
  Ru2 Ru 0.50000 0.79572 0.93305 1.00000
  Ru3 Ru 0.50000 0.06695 0.79572 1.00000
  Ru4 Ru 0.50000 0.70428 0.43305 1.00000
  Ru5 Ru 0.50000 0.93305 0.20428 1.00000
  Ru6 Ru 0.50000 0.29572 0.56695 1.00000
  Ru7 Ru 0.50000 0.56695 0.70428 1.00000
  Ru8 Ru 0.50000 0.43305 0.29572 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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