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Tm(USe3)2

Alexandria ALEX

Alex-ID: agm044683083 · Space group: P-31m (#162)

Basic Information

Formula
Tm(USe3)2
Alex-ID
agm044683083
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
284.94
ų
Cell a
7.1328
Å
Cell b
7.1328
Å
Cell c
6.4670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(USe3)2
Tm
1.00 · 11.1%
U
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2903
eV/atom
Corrected total energy
-59.6041
eV
Raw total energy
-59.6041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
10.0830
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

Tm2Se3 USe2 USe3

Computed at

2025-01-29 08:21:21

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: agm044683083).

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 agm044683083
data_agm044683083
_cell_length_a     7.13280
_cell_length_b     7.13280
_cell_length_c     6.46704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       284.94194
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33333 0.66667 0.50000 1.00000
  U2 U 0.66667 0.33333 0.50000 1.00000
  Se1 Se 0.00000 0.66145 0.26693 1.00000
  Se2 Se 0.66145 0.00000 0.26693 1.00000
  Se3 Se 0.33855 0.33855 0.26693 1.00000
  Se4 Se 0.00000 0.33855 0.73307 1.00000
  Se5 Se 0.33855 0.00000 0.73307 1.00000
  Se6 Se 0.66145 0.66145 0.73307 1.00000
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