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Tm5(ScU)2

Alexandria ALEX

Alex-ID: agm012094271 · Space group: P2/m (#10)

Basic Information

Formula
Tm5(ScU)2
Alex-ID
agm012094271
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.15
ų
Cell a
3.3093
Å
Cell b
8.2876
Å
Cell c
9.2745
Å
α angle
75.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(ScU)2
Tm
5.00 · 55.6%
Sc
2.00 · 22.2%
U
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1968
eV/atom
Formation energy
0.1968
eV/atom
Corrected total energy
-55.8259
eV
Raw total energy
-55.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.0469
Total magnetisation
4.0635
μB

Additional Information

Prototype ID

A2B2C5_114_spg12

Decomposition

Tm Sc U

Computed at

2024-06-01 13:37:38.174187

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: agm012094271).

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 agm012094271
data_agm012094271
_cell_length_a     3.30932
_cell_length_b     8.28756
_cell_length_c     9.27454
_cell_angle_alpha  75.40273
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.15497
_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 0.50000 0.85122 0.27930 1.00000
  Tm2 Tm 0.50000 0.14878 0.72070 1.00000
  Tm3 Tm 0.00000 0.80132 0.96357 1.00000
  Tm4 Tm 0.00000 0.19868 0.03643 1.00000
  Tm5 Tm 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.50000 0.53171 0.81423 1.00000
  Sc2 Sc 0.50000 0.46829 0.18577 1.00000
  U1 U 0.00000 0.86167 0.59363 1.00000
  U2 U 0.00000 0.13833 0.40637 1.00000
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