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Tm3Sc2Ru3

Alexandria ALEX

Alex-ID: agm009503786 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Sc2Ru3
Alex-ID
agm009503786
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
334.84
ų
Cell a
7.0456
Å
Cell b
7.0456
Å
Cell c
14.2652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Sc2Ru3
Tm
6.00 · 37.5%
Sc
4.00 · 25.0%
Ru
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.4085
eV/atom
Corrected total energy
-114.3466
eV
Raw total energy
-114.3466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

Tm5Ru2 Tm4Ru3 Sc3Ru2

Computed at

2024-05-09 04:43:34.955594

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: agm009503786).

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 agm009503786
data_agm009503786
_cell_length_a     7.04561
_cell_length_b     7.04561
_cell_length_c     14.26519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.78072
_cell_volume       334.83847
_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 0.04505 0.95495 0.88281 1.00000
  Tm2 Tm 0.95495 0.04505 0.38281 1.00000
  Tm3 Tm 0.04505 0.95495 0.61719 1.00000
  Tm4 Tm 0.95495 0.04505 0.11719 1.00000
  Tm5 Tm 0.34887 0.65113 0.75000 1.00000
  Tm6 Tm 0.65113 0.34887 0.25000 1.00000
  Sc1 Sc 0.24967 0.75033 0.41219 1.00000
  Sc2 Sc 0.75033 0.24967 0.91219 1.00000
  Sc3 Sc 0.24967 0.75033 0.08781 1.00000
  Sc4 Sc 0.75033 0.24967 0.58781 1.00000
  Ru1 Ru 0.39460 0.60540 0.95589 1.00000
  Ru2 Ru 0.60540 0.39460 0.45589 1.00000
  Ru3 Ru 0.39460 0.60540 0.54411 1.00000
  Ru4 Ru 0.60540 0.39460 0.04411 1.00000
  Ru5 Ru 0.67094 0.32906 0.75000 1.00000
  Ru6 Ru 0.32906 0.67094 0.25000 1.00000
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