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Tc3Rh4

Alexandria ALEX

Alex-ID: agm005488338 · Space group: P6/mmm (#191)

Basic Information

Formula
Tc3Rh4
Alex-ID
agm005488338
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
104.51
ų
Cell a
4.9742
Å
Cell b
4.9742
Å
Cell c
4.8775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Rh4
Tc
3.00 · 42.9%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2942
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-59.5794
eV
Raw total energy
-59.5794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1496
Total magnetisation
-0.0070
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

TcRh2 TcRh

Computed at

2023-03-18 02:33:29.853080

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: agm005488338).

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 agm005488338
data_agm005488338
_cell_length_a     4.97416
_cell_length_b     4.97416
_cell_length_c     4.87753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       104.51294
_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 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.25693 1.00000
  Rh2 Rh 0.00000 0.00000 0.74307 1.00000
  Rh3 Rh 0.66667 0.33333 0.50000 1.00000
  Rh4 Rh 0.33333 0.66667 0.50000 1.00000
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