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Th6Tc2Rh

Alexandria ALEX

Alex-ID: agm005774487 · Space group: C2/m (#12)

Basic Information

Formula
Th6Tc2Rh
Alex-ID
agm005774487
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.66
ų
Cell a
3.9779
Å
Cell b
6.6122
Å
Cell c
9.8371
Å
α angle
88.47
°
β angle
90.00
°
γ angle
107.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Tc2Rh
Th
6.00 · 66.7%
Tc
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-74.9503
eV
Raw total energy
-74.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2305_spg12

Decomposition

Th7Rh3 Th7Tc3 ThRh

Computed at

2023-07-09 19:15:26.465299

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: agm005774487).

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 agm005774487
data_agm005774487
_cell_length_a     3.97790
_cell_length_b     6.61223
_cell_length_c     9.83706
_cell_angle_alpha  88.47029
_cell_angle_beta   90.00000
_cell_angle_gamma  107.50555
_cell_volume       246.66214
_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
  Th1 Th 0.85659 0.71319 0.42522 1.00000
  Th2 Th 0.14341 0.28681 0.57478 1.00000
  Th3 Th 0.85305 0.70611 0.06269 1.00000
  Th4 Th 0.14695 0.29389 0.93731 1.00000
  Th5 Th 0.58975 0.17950 0.22749 1.00000
  Th6 Th 0.41025 0.82050 0.77251 1.00000
  Tc1 Tc 0.25083 0.50165 0.25827 1.00000
  Tc2 Tc 0.74917 0.49835 0.74173 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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