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Pr2UTe6

Alexandria ALEX

Alex-ID: agm003501404 · Space group: P-62m (#189)

Basic Information

Formula
Pr2UTe6
Alex-ID
agm003501404
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
274.95
ų
Cell a
4.3174
Å
Cell b
8.5761
Å
Cell c
8.5749
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2UTe6
Pr
2.00 · 22.2%
U
1.00 · 11.1%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-1.0082
eV/atom
Corrected total energy
-48.7799
eV
Raw total energy
-48.7798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.8938
Total magnetisation
1.4439
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Pr8Te15 Pr2Te5 UTe2

Computed at

2022-04-25 15:02:06.305493

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: agm003501404).

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 agm003501404
data_agm003501404
_cell_length_a     4.31736
_cell_length_b     8.57615
_cell_length_c     8.57491
_cell_angle_alpha  120.00478
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.94729
_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
  Pr1 Pr 0.00000 0.33341 0.66672 1.00000
  Pr2 Pr 0.00000 0.66669 0.33328 1.00000
  U1 U 0.50000 0.99994 0.00000 1.00000
  Te1 Te 0.50000 0.60324 1.00000 1.00000
  Te2 Te 0.50000 0.39682 0.39673 1.00000
  Te3 Te 0.50000 0.00008 0.60327 1.00000
  Te4 Te 0.00000 0.25358 0.00000 1.00000
  Te5 Te 0.00000 0.74629 0.74630 1.00000
  Te6 Te 0.00000 1.00000 0.25370 1.00000
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