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UTeSe

Alexandria ALEX

Alex-ID: agm005241982 · Space group: P6_3/mmc (#194)

Basic Information

Formula
UTeSe
Alex-ID
agm005241982
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
295.00
ų
Cell a
5.3526
Å
Cell b
5.9422
Å
Cell c
9.2749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTeSe
U
4.00 · 33.3%
Te
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.7590
eV/atom
Corrected total energy
-80.7894
eV
Raw total energy
-80.7894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
29.1017
Total magnetisation
10.3560
μB

Additional Information

Prototype ID

ABC_439_spg194

Decomposition

UTeSe

Computed at

2023-05-06 05:19:44.455348

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: agm005241982).

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 agm005241982
data_agm005241982
_cell_length_a     5.35261
_cell_length_b     5.94219
_cell_length_c     9.27490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.99951
_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 0.25000 0.74970 0.41654 1.00000
  U2 U 0.25000 0.24970 0.08346 1.00000
  U3 U 0.75000 0.25030 0.58346 1.00000
  U4 U 0.75000 0.75030 0.91654 1.00000
  Te1 Te 0.25000 0.50028 0.74982 1.00000
  Te2 Te 0.25000 0.00028 0.75018 1.00000
  Te3 Te 0.75000 0.49972 0.25018 1.00000
  Te4 Te 0.75000 0.99972 0.24982 1.00000
  Se1 Se 0.25000 0.24957 0.41677 1.00000
  Se2 Se 0.25000 0.74957 0.08323 1.00000
  Se3 Se 0.75000 0.75043 0.58323 1.00000
  Se4 Se 0.75000 0.25043 0.91677 1.00000
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