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Tb8TcRu2

Alexandria ALEX

Alex-ID: agm006014793 · Space group: Cm (#8)

Basic Information

Formula
Tb8TcRu2
Alex-ID
agm006014793
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.32
ų
Cell a
5.8265
Å
Cell b
7.5936
Å
Cell c
7.5936
Å
α angle
113.52
°
β angle
100.56
°
γ angle
100.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8TcRu2
Tb
8.00 · 72.7%
Tc
1.00 · 9.1%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-67.3477
eV
Raw total energy
-67.3477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Tb3Ru Tb3Tc TbTc2

Computed at

2023-10-01 12:36:51

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: agm006014793).

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 agm006014793
data_agm006014793
_cell_length_a     5.82646
_cell_length_b     7.59364
_cell_length_c     7.59364
_cell_angle_alpha  113.52409
_cell_angle_beta   100.56001
_cell_angle_gamma  100.56000
_cell_volume       290.32238
_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
  Tb1 Tb 0.58265 0.33230 0.07920 1.00000
  Tb2 Tb 0.58265 0.07920 0.33230 1.00000
  Tb3 Tb 0.18304 0.36358 0.36358 1.00000
  Tb4 Tb 0.99019 0.20813 0.78151 1.00000
  Tb5 Tb 0.99019 0.78151 0.20813 1.00000
  Tb6 Tb 0.80441 0.64510 0.64510 1.00000
  Tb7 Tb 0.39043 0.92521 0.66868 1.00000
  Tb8 Tb 0.39043 0.66868 0.92521 1.00000
  Tc1 Tc 0.07301 0.00979 0.00979 1.00000
  Ru1 Ru 0.50634 0.70223 0.31821 1.00000
  Ru2 Ru 0.50634 0.31821 0.70223 1.00000
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