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Tm3(ScRu)2

Alexandria ALEX

Alex-ID: agm003309681 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(ScRu)2
Alex-ID
agm003309681
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.60
ų
Cell a
3.7218
Å
Cell b
6.0627
Å
Cell c
8.1852
Å
α angle
111.99
°
β angle
90.00
°
γ angle
107.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ScRu)2
Tm
3.00 · 42.9%
Sc
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.3692
eV/atom
Corrected total energy
-47.2135
eV
Raw total energy
-47.2135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

Sc2Ru Tm3Ru

Computed at

2022-02-03 22:17:36.161735

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: agm003309681).

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 agm003309681
data_agm003309681
_cell_length_a     3.72176
_cell_length_b     6.06268
_cell_length_c     8.18525
_cell_angle_alpha  111.99109
_cell_angle_beta   90.00000
_cell_angle_gamma  107.87494
_cell_volume       161.59828
_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 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.61906 0.23811 0.43370 1.00000
  Tm3 Tm 0.38094 0.76189 0.56630 1.00000
  Sc1 Sc 0.83103 0.66207 0.17830 1.00000
  Sc2 Sc 0.16897 0.33793 0.82170 1.00000
  Ru1 Ru 0.81471 0.62942 0.78176 1.00000
  Ru2 Ru 0.18529 0.37058 0.21824 1.00000
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