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HEAS Data Platform · Materials Science Database

Tm2Sc2U5

Alexandria ALEX

Alex-ID: agm009350652 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Sc2U5
Alex-ID
agm009350652
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.81
ų
Cell a
8.7265
Å
Cell b
8.7265
Å
Cell c
9.6210
Å
α angle
56.74
°
β angle
56.74
°
γ angle
20.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Sc2U5
Tm
2.00 · 22.2%
Sc
2.00 · 22.2%
U
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2458
eV/atom
Formation energy
0.2458
eV/atom
Corrected total energy
-75.8349
eV
Raw total energy
-75.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
21.4749
Total magnetisation
2.5689
μB

Additional Information

Prototype ID

A2B2C5_807_spg12

Decomposition

Tm Sc U

Computed at

2024-06-01 14:31:48.960459

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: agm009350652).

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 agm009350652
data_agm009350652
_cell_length_a     8.72654
_cell_length_b     8.72654
_cell_length_c     9.62105
_cell_angle_alpha  56.73869
_cell_angle_beta   56.73869
_cell_angle_gamma  20.57940
_cell_volume       213.81368
_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 0.44614 0.44614 0.72133 1.00000
  Tm2 Tm 0.55386 0.55386 0.27867 1.00000
  Sc1 Sc 0.78611 0.78611 0.10152 1.00000
  Sc2 Sc 0.21389 0.21389 0.89848 1.00000
  U1 U 0.65081 0.65081 0.69420 1.00000
  U2 U 0.34919 0.34919 0.30580 1.00000
  U3 U 0.83341 0.83341 0.54990 1.00000
  U4 U 0.16659 0.16659 0.45010 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
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