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Tc4Rh

Alexandria ALEX

Alex-ID: agm005406947 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc4Rh
Alex-ID
agm005406947
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.81
ų
Cell a
6.3483
Å
Cell b
6.3483
Å
Cell c
6.3483
Å
α angle
145.47
°
β angle
145.47
°
γ angle
49.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Rh
Tc
4.00 · 80.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7116
eV/atom
Formation energy
0.5877
eV/atom
Corrected total energy
-45.8771
eV
Raw total energy
-45.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Tc3Rh Tc

Computed at

2023-03-17 21:39:32.290889

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: agm005406947).

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 agm005406947
data_agm005406947
_cell_length_a     6.34830
_cell_length_b     6.34830
_cell_length_c     6.34830
_cell_angle_alpha  145.47243
_cell_angle_beta   145.47243
_cell_angle_gamma  49.63104
_cell_volume       81.80905
_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 0.75000 0.25000 0.50000 1.00000
  Tc2 Tc 0.39813 0.39813 0.00000 1.00000
  Tc3 Tc 0.60187 0.60187 0.00000 1.00000
  Tc4 Tc 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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