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Ta4CrRu3

Alexandria ALEX

Alex-ID: agm054186598 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4CrRu3
Alex-ID
agm054186598
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.60
ų
Cell a
7.0982
Å
Cell b
7.0982
Å
Cell c
7.0982
Å
α angle
143.53
°
β angle
143.53
°
γ angle
52.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4CrRu3
Ta
4.00 · 50.0%
Cr
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.3072
eV/atom
Corrected total energy
-87.3193
eV
Raw total energy
-87.3193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.6740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ta2CrRu TaRu

Computed at

2025-03-01 01:05:15

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: agm054186598).

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 agm054186598
data_agm054186598
_cell_length_a     7.09818
_cell_length_b     7.09818
_cell_length_c     7.09818
_cell_angle_alpha  143.53135
_cell_angle_beta   143.53135
_cell_angle_gamma  52.52866
_cell_volume       125.60287
_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 0.37879 0.87879 0.50000 1.00000
  Ta2 Ta 0.62121 0.12121 0.50000 1.00000
  Ta3 Ta 0.12121 0.62121 0.50000 1.00000
  Ta4 Ta 0.87879 0.37879 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.24961 0.24961 0.00000 1.00000
  Ru3 Ru 0.75039 0.75039 0.00000 1.00000
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