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Tm2Tc3Ru

Alexandria ALEX

Alex-ID: agm005841579 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Tc3Ru
Alex-ID
agm005841579
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.36
ų
Cell a
5.2203
Å
Cell b
5.2203
Å
Cell c
5.4867
Å
α angle
90.18
°
β angle
118.26
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Tc3Ru
Tm
2.00 · 33.3%
Tc
3.00 · 50.0%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.2553
eV/atom
Corrected total energy
-50.8487
eV
Raw total energy
-50.8487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TmTcRu TmTc2

Computed at

2023-08-25 05:34:45.390022

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: agm005841579).

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 agm005841579
data_agm005841579
_cell_length_a     5.22025
_cell_length_b     5.22025
_cell_length_c     5.48667
_cell_angle_alpha  90.18073
_cell_angle_beta   118.25755
_cell_angle_gamma  119.93962
_cell_volume       108.36341
_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
  Tm1 Tm 0.75042 0.37506 0.12549 1.00000
  Tm2 Tm 0.24958 0.62494 0.87451 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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