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Tm2Sc3URu6

Alexandria ALEX

Alex-ID: agm044282097 · Space group: Immm (#71)

Basic Information

Formula
Tm2Sc3URu6
Alex-ID
agm044282097
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.47
ų
Cell a
7.9951
Å
Cell b
7.9951
Å
Cell c
7.9951
Å
α angle
145.98
°
β angle
131.07
°
γ angle
60.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc3URu6
Tm
2.00 · 16.7%
Sc
3.00 · 25.0%
U
1.00 · 8.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.5832
eV/atom
Corrected total energy
-101.8797
eV
Raw total energy
-101.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_319_spg12

Decomposition

Tm5URu6 Sc5URu6

Computed at

2024-09-25 03:40:31.185024

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: agm044282097).

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 agm044282097
data_agm044282097
_cell_length_a     7.99515
_cell_length_b     7.99515
_cell_length_c     7.99515
_cell_angle_alpha  145.98118
_cell_angle_beta   131.06695
_cell_angle_gamma  60.93547
_cell_volume       213.47265
_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 0.16414 0.84906 0.68492 1.00000
  Tm2 Tm 0.83586 0.52077 0.68492 1.00000
  Sc1 Sc 0.32552 0.51046 0.18494 1.00000
  Sc2 Sc 0.67448 0.85942 0.18494 1.00000
  Sc3 Sc 0.00000 0.18485 0.18485 1.00000
  U1 U 0.50000 0.18499 0.68499 1.00000
  Ru1 Ru 0.57858 0.02791 0.92057 1.00000
  Ru2 Ru 0.72989 0.68498 0.41487 1.00000
  Ru3 Ru 0.42142 0.34200 0.44933 1.00000
  Ru4 Ru 0.89266 0.34200 0.92057 1.00000
  Ru5 Ru 0.27011 0.68498 0.95509 1.00000
  Ru6 Ru 0.10734 0.02791 0.44933 1.00000
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