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U2Tc4Sn3

Alexandria ALEX

Alex-ID: agm003341981 · Space group: C2/m (#12)

Basic Information

Formula
U2Tc4Sn3
Alex-ID
agm003341981
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.61
ų
Cell a
4.4467
Å
Cell b
4.8734
Å
Cell c
9.1153
Å
α angle
92.23
°
β angle
90.00
°
γ angle
117.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Tc4Sn3
U
2.00 · 22.2%
Tc
4.00 · 44.4%
Sn
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-75.7418
eV
Raw total energy
-75.7418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
8.8444
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

UTc2Sn TcSn2 USn3

Computed at

2022-01-30 05:42:58.322508

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: agm003341981).

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 agm003341981
data_agm003341981
_cell_length_a     4.44668
_cell_length_b     4.87341
_cell_length_c     9.11531
_cell_angle_alpha  92.23478
_cell_angle_beta   90.00000
_cell_angle_gamma  117.14339
_cell_volume       175.60981
_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
  U1 U 0.32615 0.65229 0.21664 1.00000
  U2 U 0.67385 0.34771 0.78336 1.00000
  Tc1 Tc 0.68198 0.36396 0.10436 1.00000
  Tc2 Tc 0.05541 0.11082 0.68764 1.00000
  Tc3 Tc 0.94459 0.88918 0.31236 1.00000
  Tc4 Tc 0.31802 0.63604 0.89564 1.00000
  Sn1 Sn 0.35441 0.70882 0.58535 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.64559 0.29118 0.41465 1.00000
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