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UTe6Pd5

Alexandria ALEX

Alex-ID: agm003676946 · Space group: C2/m (#12)

Basic Information

Formula
UTe6Pd5
Alex-ID
agm003676946
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.52
ų
Cell a
7.0023
Å
Cell b
7.0160
Å
Cell c
6.9432
Å
α angle
59.65
°
β angle
80.59
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTe6Pd5
U
1.00 · 8.3%
Te
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-0.3429
eV/atom
Corrected total energy
-60.2176
eV
Raw total energy
-60.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.6215
Total magnetisation
2.1597
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Te2Pd UTe2 Te2Pd3

Computed at

2022-04-10 01:32:12.066189

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: agm003676946).

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 agm003676946
data_agm003676946
_cell_length_a     7.00228
_cell_length_b     7.01604
_cell_length_c     6.94317
_cell_angle_alpha  59.65216
_cell_angle_beta   80.58746
_cell_angle_gamma  71.11400
_cell_volume       278.51826
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74000 0.08947 0.35786 1.00000
  Te2 Te 0.26000 0.55267 0.35786 1.00000
  Te3 Te 0.25825 0.27269 1.00000 1.00000
  Te4 Te 0.74175 0.72731 0.00000 1.00000
  Te5 Te 0.74000 0.44733 0.64214 1.00000
  Te6 Te 0.26000 0.91053 0.64214 1.00000
  Pd1 Pd 0.50000 0.15138 0.69725 1.00000
  Pd2 Pd 0.00000 0.33082 0.33837 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.66918 0.66163 1.00000
  Pd5 Pd 0.50000 0.84862 0.30275 1.00000
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