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Tc4Rh

Alexandria ALEX

Alex-ID: agm005545342 · Space group: C2/m (#12)

Basic Information

Formula
Tc4Rh
Alex-ID
agm005545342
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.71
ų
Cell a
3.8674
Å
Cell b
5.4638
Å
Cell c
8.2041
Å
α angle
119.84
°
β angle
103.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Rh
Tc
8.00 · 80.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-97.6752
eV
Raw total energy
-97.6752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
10.7667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_631_spg12

Decomposition

Tc3Rh Tc

Computed at

2023-05-29 03:12:41.466568

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: agm005545342).

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 agm005545342
data_agm005545342
_cell_length_a     3.86738
_cell_length_b     5.46378
_cell_length_c     8.20406
_cell_angle_alpha  119.84480
_cell_angle_beta   103.63285
_cell_angle_gamma  90.00000
_cell_volume       144.70709
_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 0.09979 0.39846 0.19959 1.00000
  Tc2 Tc 0.90021 0.60154 0.80041 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Tc4 Tc 0.50000 0.50000 0.00000 1.00000
  Tc5 Tc 0.69911 0.29655 0.39822 1.00000
  Tc6 Tc 0.30089 0.70345 0.60178 1.00000
  Tc7 Tc 0.29946 0.20284 0.59892 1.00000
  Tc8 Tc 0.70054 0.79716 0.40108 1.00000
  Rh1 Rh 0.89942 0.09923 0.79884 1.00000
  Rh2 Rh 0.10058 0.90077 0.20116 1.00000
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