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Tm(USe3)2

Alexandria ALEX

Alex-ID: agm005756912 · Space group: C2/m (#12)

Basic Information

Formula
Tm(USe3)2
Alex-ID
agm005756912
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.86
ų
Cell a
4.1308
Å
Cell b
8.3957
Å
Cell c
9.2631
Å
α angle
104.36
°
β angle
102.88
°
γ angle
90.00
°

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
0.0082
eV/atom
Formation energy
-1.2822
eV/atom
Corrected total energy
-59.5309
eV
Raw total energy
-59.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.6313
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

Tm2Se3 USe2 USe3

Computed at

2023-07-09 13:25:13.871708

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: agm005756912).

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 agm005756912
data_agm005756912
_cell_length_a     4.13080
_cell_length_b     8.39568
_cell_length_c     9.26306
_cell_angle_alpha  104.36211
_cell_angle_beta   102.88363
_cell_angle_gamma  90.00000
_cell_volume       302.85534
_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 0.00000 0.00000 1.00000
  U1 U 0.83529 0.67699 0.67059 1.00000
  U2 U 0.16471 0.32301 0.32941 1.00000
  Se1 Se 0.33692 0.90230 0.67384 1.00000
  Se2 Se 0.00876 0.23654 0.01752 1.00000
  Se3 Se 0.67350 0.55783 0.34699 1.00000
  Se4 Se 0.99124 0.76346 0.98248 1.00000
  Se5 Se 0.66308 0.09770 0.32616 1.00000
  Se6 Se 0.32650 0.44217 0.65301 1.00000
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