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TmScRu

Alexandria ALEX

Alex-ID: agm014128968 · Space group: Cmcm (#63)

Basic Information

Formula
TmScRu
Alex-ID
agm014128968
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.69
ų
Cell a
7.6607
Å
Cell b
7.6607
Å
Cell c
4.9913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmScRu
Tm
2.00 · 33.3%
Sc
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.4038
eV/atom
Corrected total energy
-42.5808
eV
Raw total energy
-42.5808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.5364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Sc5Ru3 Tm5Ru2

Computed at

2025-04-16 17:47:52

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: agm014128968).

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 agm014128968
data_agm014128968
_cell_length_a     7.66069
_cell_length_b     7.66069
_cell_length_c     4.99131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.59023
_cell_volume       125.68919
_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 0.07387 0.92613 0.75000 1.00000
  Tm2 Tm 0.92613 0.07387 0.25000 1.00000
  Sc1 Sc 0.78266 0.21734 0.75000 1.00000
  Sc2 Sc 0.21734 0.78266 0.25000 1.00000
  Ru1 Ru 0.58233 0.41767 0.25000 1.00000
  Ru2 Ru 0.41767 0.58233 0.75000 1.00000
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