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PrUTe2Se

Alexandria ALEX

Alex-ID: agm004991007 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PrUTe2Se
Alex-ID
agm004991007
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
302.96
ų
Cell a
4.4484
Å
Cell b
4.4484
Å
Cell c
15.3101
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrUTe2Se
Pr
2.00 · 20.0%
U
2.00 · 20.0%
Te
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-1.0744
eV/atom
Corrected total energy
-62.4365
eV
Raw total energy
-62.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
16.8002
Total magnetisation
4.6412
μB

Additional Information

Prototype ID

ABCD2_1540_spg129

Decomposition

Pr2Te3 U2Se3 U2Se UTe2

Computed at

2022-07-05 03:20:25.414848

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: agm004991007).

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 agm004991007
data_agm004991007
_cell_length_a     4.44837
_cell_length_b     4.44837
_cell_length_c     15.31008
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.95535
_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 0.50000 0.00000 0.09125 1.00000
  Pr2 Pr 0.00000 0.50000 0.90875 1.00000
  U1 U 0.50000 0.00000 0.62156 1.00000
  U2 U 0.00000 0.50000 0.37844 1.00000
  Te1 Te 0.00000 0.50000 0.69802 1.00000
  Te2 Te 0.00000 0.50000 0.12266 1.00000
  Te3 Te 0.50000 0.00000 0.87734 1.00000
  Te4 Te 0.50000 0.00000 0.30198 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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