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Tc2Rh3

Alexandria ALEX

Alex-ID: agm005505899 · Space group: Fdd2 (#43)

Basic Information

Formula
Tc2Rh3
Alex-ID
agm005505899
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
144.83
ų
Cell a
8.0821
Å
Cell b
7.0575
Å
Cell c
5.1714
Å
α angle
81.15
°
β angle
59.64
°
γ angle
39.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Rh3
Tc
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-85.1294
eV
Raw total energy
-85.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.5271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

TcRh2 TcRh

Computed at

2023-03-20 13:20:54.839020

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: agm005505899).

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 agm005505899
data_agm005505899
_cell_length_a     8.08206
_cell_length_b     7.05754
_cell_length_c     5.17138
_cell_angle_alpha  81.14810
_cell_angle_beta   59.63643
_cell_angle_gamma  39.21547
_cell_volume       144.82597
_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 0.36191 0.54731 0.18931 1.00000
  Tc2 Tc 0.90147 0.18931 0.54731 1.00000
  Tc3 Tc 0.70269 0.88809 0.34853 1.00000
  Tc4 Tc 0.06069 0.34853 0.88809 1.00000
  Rh1 Rh 0.34212 0.45530 0.73086 1.00000
  Rh2 Rh 0.47172 0.73086 0.45530 1.00000
  Rh3 Rh 0.79470 0.90788 0.77828 1.00000
  Rh4 Rh 0.51914 0.77828 0.90788 1.00000
  Rh5 Rh 0.92278 0.07722 0.07722 1.00000
  Rh6 Rh 0.17278 0.32722 0.32722 1.00000
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