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Tc2Ru2Rh

Alexandria ALEX

Alex-ID: agm005960984 · Space group: P-1 (#2)

Basic Information

Formula
Tc2Ru2Rh
Alex-ID
agm005960984
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.36
ų
Cell a
4.7096
Å
Cell b
5.4567
Å
Cell c
6.0698
Å
α angle
76.89
°
β angle
75.14
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ru2Rh
Tc
4.00 · 40.0%
Ru
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-93.1066
eV
Raw total energy
-93.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
10.5429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1367_spg2

Decomposition

Tc3Rh TcRu3 TcRh

Computed at

2023-08-04 12:24:37.417984

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: agm005960984).

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 agm005960984
data_agm005960984
_cell_length_a     4.70958
_cell_length_b     5.45666
_cell_length_c     6.06975
_cell_angle_alpha  76.88885
_cell_angle_beta   75.14486
_cell_angle_gamma  73.20016
_cell_volume       142.35591
_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
  Tc1 Tc 0.59904 0.14924 0.30274 1.00000
  Tc2 Tc 0.40096 0.85076 0.69726 1.00000
  Tc3 Tc 0.19887 0.54769 0.10822 1.00000
  Tc4 Tc 0.80113 0.45231 0.89178 1.00000
  Ru1 Ru 0.99883 0.25473 0.49894 1.00000
  Ru2 Ru 0.00117 0.74527 0.50106 1.00000
  Ru3 Ru 0.39697 0.35762 0.70018 1.00000
  Ru4 Ru 0.60303 0.64238 0.29982 1.00000
  Rh1 Rh 0.19688 0.05289 0.10086 1.00000
  Rh2 Rh 0.80312 0.94711 0.89914 1.00000
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