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Tb2Tm3Ru2

Alexandria ALEX

Alex-ID: agm003309751 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Tm3Ru2
Alex-ID
agm003309751
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.96
ų
Cell a
3.8532
Å
Cell b
6.2085
Å
Cell c
8.4813
Å
α angle
112.91
°
β angle
90.00
°
γ angle
108.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm3Ru2
Tb
2.00 · 28.6%
Tm
3.00 · 42.9%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.3615
eV/atom
Corrected total energy
-43.7614
eV
Raw total energy
-43.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0286
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Tm5Ru2 Tb5Ru2

Computed at

2022-02-10 16:31:06.724617

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: agm003309751).

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 agm003309751
data_agm003309751
_cell_length_a     3.85322
_cell_length_b     6.20846
_cell_length_c     8.48130
_cell_angle_alpha  112.91159
_cell_angle_beta   90.00000
_cell_angle_gamma  108.07851
_cell_volume       175.96214
_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 0.83690 0.67380 0.19301 1.00000
  Tb2 Tb 0.16310 0.32620 0.80699 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.62266 0.24531 0.42774 1.00000
  Tm3 Tm 0.37734 0.75469 0.57226 1.00000
  Ru1 Ru 0.82282 0.64564 0.77643 1.00000
  Ru2 Ru 0.17718 0.35436 0.22357 1.00000
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