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Tb3Tm5Ru

Alexandria ALEX

Alex-ID: agm072628541 · Space group: P1 (#1)

Basic Information

Formula
Tb3Tm5Ru
Alex-ID
agm072628541
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.40
ų
Cell a
5.8780
Å
Cell b
6.2695
Å
Cell c
7.3106
Å
α angle
90.16
°
β angle
90.22
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tm5Ru
Tb
3.00 · 33.3%
Tm
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-46.3326
eV
Raw total energy
-46.3326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
12.0196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_347_spg8

Decomposition

Tb5Tm4 Tb5Tm Tm3Ru

Computed at

2024-09-24 19:45:54.472907

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: agm072628541).

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 agm072628541
data_agm072628541
_cell_length_a     5.87801
_cell_length_b     6.26954
_cell_length_c     7.31057
_cell_angle_alpha  90.15939
_cell_angle_beta   90.22005
_cell_angle_gamma  89.49175
_cell_volume       269.39803
_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 0.54105 0.54881 0.38502 1.00000
  Tb2 Tb 0.52490 0.52758 0.88334 1.00000
  Tb3 Tb 0.51613 0.05424 0.14675 1.00000
  Tm1 Tm 0.51978 0.05398 0.62013 1.00000
  Tm2 Tm 0.02884 0.23401 0.88118 1.00000
  Tm3 Tm 0.03708 0.70648 0.14878 1.00000
  Tm4 Tm 0.03813 0.70984 0.61858 1.00000
  Tm5 Tm 0.01495 0.21641 0.38417 1.00000
  Ru1 Ru 0.78204 0.88097 0.88251 1.00000
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