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DyUTe3Pd

Alexandria ALEX

Alex-ID: agm005036601 · Space group: P2_1/m (#11)

Basic Information

Formula
DyUTe3Pd
Alex-ID
agm005036601
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.54
ų
Cell a
4.1520
Å
Cell b
8.2961
Å
Cell c
9.9852
Å
α angle
100.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyUTe3Pd
Dy
2.00 · 16.7%
U
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.8966
eV/atom
Corrected total energy
-71.7788
eV
Raw total energy
-71.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
14.2531
Total magnetisation
5.6187
μB

Additional Information

Prototype ID

ABCD3_379_spg11

Decomposition

DyUPd6 Dy2Te3 Te2Pd3 UTe2

Computed at

2022-07-09 15:33:05.226186

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: agm005036601).

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 agm005036601
data_agm005036601
_cell_length_a     4.15202
_cell_length_b     8.29615
_cell_length_c     9.98515
_cell_angle_alpha  100.17527
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.53653
_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
  Dy1 Dy 0.25000 0.67429 0.18017 1.00000
  Dy2 Dy 0.75000 0.32571 0.81983 1.00000
  U1 U 0.25000 0.17569 0.28377 1.00000
  U2 U 0.75000 0.82431 0.71623 1.00000
  Te1 Te 0.75000 0.92469 0.13595 1.00000
  Te2 Te 0.25000 0.07531 0.86405 1.00000
  Te3 Te 0.25000 0.72214 0.48371 1.00000
  Te4 Te 0.75000 0.27786 0.51629 1.00000
  Te5 Te 0.75000 0.39800 0.14818 1.00000
  Te6 Te 0.25000 0.60200 0.85182 1.00000
  Pd1 Pd 0.25000 0.08176 0.59152 1.00000
  Pd2 Pd 0.75000 0.91824 0.40848 1.00000
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