Navigation

HEAS Data Platform · Materials Science Database

TcRh10

Alexandria ALEX

Alex-ID: agm013757631 · Space group: P-1 (#2)

Basic Information

Formula
TcRh10
Alex-ID
agm013757631
Elements
2
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
155.97
ų
Cell a
4.7113
Å
Cell b
4.7034
Å
Cell c
7.1835
Å
α angle
96.30
°
β angle
90.00
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcRh10
Tc
1.00 · 9.1%
Rh
10.00 · 90.9%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.0273
eV/atom
Corrected total energy
-84.1807
eV
Raw total energy
-84.1807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10_32_spg2

Decomposition

TcRh8 Rh

Computed at

2024-11-09 04:57:40.061617

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: agm013757631).

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 agm013757631
data_agm013757631
_cell_length_a     4.71126
_cell_length_b     4.70340
_cell_length_c     7.18345
_cell_angle_alpha  96.29854
_cell_angle_beta   90.00245
_cell_angle_gamma  99.60092
_cell_volume       155.97324
_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 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.59070 0.54735 0.18057 1.00000
  Rh2 Rh 0.31782 0.90959 0.63763 1.00000
  Rh3 Rh 0.22788 0.36568 0.45356 1.00000
  Rh4 Rh 0.95478 0.73130 0.90994 1.00000
  Rh5 Rh 0.77212 0.63432 0.54644 1.00000
  Rh6 Rh 0.68218 0.09041 0.36237 1.00000
  Rh7 Rh 0.40930 0.45265 0.81943 1.00000
  Rh8 Rh 0.04522 0.26870 0.09006 1.00000
  Rh9 Rh 0.14036 0.81971 0.26919 1.00000
  Rh10 Rh 0.85964 0.18029 0.73081 1.00000
Get direct link