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Tc2SbRh

Alexandria ALEX

Alex-ID: agm002896014 · Space group: I-42d (#122)

Basic Information

Formula
Tc2SbRh
Alex-ID
agm002896014
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
189.97
ų
Cell a
5.7898
Å
Cell b
5.7898
Å
Cell c
6.9911
Å
α angle
65.54
°
β angle
65.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2SbRh
Sb
2.00 · 25.0%
Rh
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2639
eV/atom
Formation energy
1.0103
eV/atom
Corrected total energy
-56.3291
eV
Raw total energy
-56.3290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0833
eV
DOS at Fermi level
8.7602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Sb2Rh Tc3Rh Tc

Computed at

2016-12-17 09:00:17

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: agm002896014).

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 agm002896014
data_agm002896014
_cell_length_a     5.78985
_cell_length_b     5.78985
_cell_length_c     6.99113
_cell_angle_alpha  65.53826
_cell_angle_beta   65.53826
_cell_angle_gamma  90.00000
_cell_volume       189.97067
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.58964 0.12500 0.25000 1.00000
  Tc2 Tc 0.16036 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.41036 0.75000 1.00000
  Tc4 Tc 0.87500 0.83964 0.75000 1.00000
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