Navigation

HEAS Data Platform · Materials Science Database

Sc2URu3

Alexandria ALEX

Alex-ID: agm037726366 · Space group: Cmmm (#65)

Basic Information

Formula
Sc2URu3
Alex-ID
agm037726366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
210.31
ų
Cell a
7.3326
Å
Cell b
7.3326
Å
Cell c
6.4893
Å
α angle
89.99
°
β angle
90.01
°
γ angle
37.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2URu3
Sc
4.00 · 33.3%
U
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.5249
eV/atom
Corrected total energy
-109.8564
eV
Raw total energy
-109.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.1399
Total magnetisation
2.4931
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

U4Ru3 Sc4URu5 URu2

Computed at

2024-12-29 22:57:21

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: agm037726366).

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 agm037726366
data_agm037726366
_cell_length_a     7.33257
_cell_length_b     7.33257
_cell_length_c     6.48930
_cell_angle_alpha  89.98895
_cell_angle_beta   90.01105
_cell_angle_gamma  37.06858
_cell_volume       210.31084
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33581 0.33581 0.00000 1.00000
  Sc4 Sc 0.66419 0.66419 0.00000 1.00000
  U1 U 0.33412 0.33412 0.50000 1.00000
  U2 U 0.66588 0.66588 0.50000 1.00000
  Ru1 Ru 0.83217 0.83271 0.74228 1.00000
  Ru2 Ru 0.50000 0.50000 0.25788 1.00000
  Ru3 Ru 0.16783 0.16729 0.25772 1.00000
  Ru4 Ru 0.83271 0.83217 0.25772 1.00000
  Ru5 Ru 0.16729 0.16783 0.74228 1.00000
  Ru6 Ru 0.50000 0.50000 0.74212 1.00000
Get direct link