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Cr5TcRu2

Alexandria ALEX

Alex-ID: agm036772913 · Space group: I4/mcm (#140)

Basic Information

Formula
Cr5TcRu2
Alex-ID
agm036772913
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
208.17
ų
Cell a
6.5638
Å
Cell b
6.5638
Å
Cell c
6.5638
Å
α angle
116.96
°
β angle
116.96
°
γ angle
95.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5TcRu2
Cr
10.00 · 62.5%
Tc
2.00 · 12.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3560
eV/atom
Formation energy
0.3306
eV/atom
Corrected total energy
-148.7799
eV
Raw total energy
-148.7799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9176
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

TcRu TcRu3 Cr

Computed at

2024-10-15 09:49:55.176622

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: agm036772913).

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 agm036772913
data_agm036772913
_cell_length_a     6.56379
_cell_length_b     6.56379
_cell_length_c     6.56379
_cell_angle_alpha  116.95819
_cell_angle_beta   116.95819
_cell_angle_gamma  95.35461
_cell_volume       208.17199
_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
  Cr1 Cr 0.18146 0.97671 0.50000 1.00000
  Cr2 Cr 0.52329 0.31854 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  Cr5 Cr 0.47671 0.68146 0.50000 1.00000
  Cr6 Cr 0.68146 0.18146 0.20475 1.00000
  Cr7 Cr 0.97671 0.47671 0.79525 1.00000
  Cr8 Cr 0.31854 0.81854 0.79525 1.00000
  Cr9 Cr 0.02329 0.52329 0.20475 1.00000
  Cr10 Cr 0.81854 0.02329 0.50000 1.00000
  Tc1 Tc 0.25000 0.25000 0.00000 1.00000
  Tc2 Tc 0.75000 0.75000 0.00000 1.00000
  Ru1 Ru 0.85314 0.64686 0.50000 1.00000
  Ru2 Ru 0.64686 0.14686 0.79372 1.00000
  Ru3 Ru 0.35314 0.85314 0.20628 1.00000
  Ru4 Ru 0.14686 0.35314 0.50000 1.00000
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