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U3Ag3Te8Pd

Alexandria ALEX

Alex-ID: agm004697403 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U3Ag3Te8Pd
Alex-ID
agm004697403
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
451.30
ų
Cell a
8.5170
Å
Cell b
8.5181
Å
Cell c
8.7082
Å
α angle
119.32
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Ag3Te8Pd
U
3.00 · 20.0%
Ag
3.00 · 20.0%
Te
8.00 · 53.3%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-0.2987
eV/atom
Corrected total energy
-77.2258
eV
Raw total energy
-77.2258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
21.1089
Total magnetisation
7.2225
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Te2Pd UTe2 Ag

Computed at

2023-02-12 16:35:45.086584

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: agm004697403).

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 agm004697403
data_agm004697403
_cell_length_a     8.51701
_cell_length_b     8.51807
_cell_length_c     8.70819
_cell_angle_alpha  119.31842
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99586
_cell_volume       451.30064
_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 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.24772 0.49543 0.24338 1.00000
  Te2 Te 0.75228 0.50457 0.75662 1.00000
  Te3 Te 0.76310 0.52620 0.25856 1.00000
  Te4 Te 0.23690 0.47380 0.74144 1.00000
  Te5 Te 0.76335 0.99513 0.25875 1.00000
  Te6 Te 0.23665 0.00487 0.74125 1.00000
  Te7 Te 0.23177 0.99513 0.25875 1.00000
  Te8 Te 0.76823 0.00487 0.74125 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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