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Tb3(TmRu)2

Alexandria ALEX

Alex-ID: agm003309752 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(TmRu)2
Alex-ID
agm003309752
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.93
ų
Cell a
3.8847
Å
Cell b
6.2484
Å
Cell c
8.3923
Å
α angle
112.00
°
β angle
90.00
°
γ angle
108.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TmRu)2
Tb
3.00 · 42.9%
Tm
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.3354
eV/atom
Corrected total energy
-43.7396
eV
Raw total energy
-43.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Tm5Ru2 Tb5Ru2

Computed at

2022-02-03 21:45:22.103409

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: agm003309752).

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 agm003309752
data_agm003309752
_cell_length_a     3.88468
_cell_length_b     6.24839
_cell_length_c     8.39227
_cell_angle_alpha  112.00452
_cell_angle_beta   90.00000
_cell_angle_gamma  108.11073
_cell_volume       177.93496
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.62083 0.24166 0.43029 1.00000
  Tb3 Tb 0.37917 0.75834 0.56971 1.00000
  Tm1 Tm 0.83298 0.66597 0.18467 1.00000
  Tm2 Tm 0.16702 0.33403 0.81533 1.00000
  Ru1 Ru 0.81947 0.63893 0.78042 1.00000
  Ru2 Ru 0.18053 0.36107 0.21958 1.00000
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