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U2TeF4

Alexandria ALEX

Alex-ID: agm045149362 · Space group: R-3m (#166)

Basic Information

Formula
U2TeF4
Alex-ID
agm045149362
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.96
ų
Cell a
8.4126
Å
Cell b
8.4126
Å
Cell c
8.4126
Å
α angle
28.90
°
β angle
28.90
°
γ angle
28.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TeF4
U
2.00 · 28.6%
Te
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.9787
eV/atom
Corrected total energy
-52.2514
eV
Raw total energy
-52.2514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
8.6209
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

U4F15 U2Te UTe2

Computed at

2025-06-12 01:10:12

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: agm045149362).

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 agm045149362
data_agm045149362
_cell_length_a     8.41263
_cell_length_b     8.41263
_cell_length_c     8.41263
_cell_angle_alpha  28.89747
_cell_angle_beta   28.89747
_cell_angle_gamma  28.89747
_cell_volume       122.95800
_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 0.75900 0.75900 0.75900 1.00000
  U2 U 0.24100 0.24100 0.24100 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  F1 F 0.56359 0.56359 0.56359 1.00000
  F2 F 0.85905 0.85905 0.85905 1.00000
  F3 F 0.43641 0.43641 0.43641 1.00000
  F4 F 0.14095 0.14095 0.14095 1.00000
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