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TmU5Se12

Alexandria ALEX

Alex-ID: agm065147014 · Space group: C2/m (#12)

Basic Information

Formula
TmU5Se12
Alex-ID
agm065147014
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
596.00
ų
Cell a
7.1457
Å
Cell b
7.1457
Å
Cell c
13.6822
Å
α angle
85.07
°
β angle
94.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmU5Se12
Tm
1.00 · 5.6%
U
5.00 · 27.8%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.2061
eV/atom
Corrected total energy
-124.5089
eV
Raw total energy
-124.5089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.2658
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Tm2Se3 USe2 USe3

Computed at

2025-01-01 06:08:09

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: agm065147014).

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 agm065147014
data_agm065147014
_cell_length_a     7.14568
_cell_length_b     7.14568
_cell_length_c     13.68222
_cell_angle_alpha  85.06921
_cell_angle_beta   94.93079
_cell_angle_gamma  59.99683
_cell_volume       596.00079
_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 0.50000 0.50000 0.00000 1.00000
  U2 U 0.16663 0.16663 0.00000 1.00000
  U3 U 0.83337 0.83337 0.00000 1.00000
  U4 U 0.66670 0.66670 0.50000 1.00000
  U5 U 0.33330 0.33330 0.50000 1.00000
  Se1 Se 0.12937 0.87063 0.88667 1.00000
  Se2 Se 0.87063 0.12937 0.11333 1.00000
  Se3 Se 0.30171 0.69829 0.38819 1.00000
  Se4 Se 0.69829 0.30171 0.61181 1.00000
  Se5 Se 0.96318 0.37521 0.38816 1.00000
  Se6 Se 0.37521 0.96318 0.61184 1.00000
  Se7 Se 0.62479 0.03682 0.38816 1.00000
  Se8 Se 0.03682 0.62479 0.61184 1.00000
  Se9 Se 0.20394 0.46271 0.11315 1.00000
  Se10 Se 0.53729 0.79606 0.11315 1.00000
  Se11 Se 0.46271 0.20394 0.88685 1.00000
  Se12 Se 0.79606 0.53729 0.88685 1.00000
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