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UTl2(PdSe2)2

Alexandria ALEX

Alex-ID: agm004559596 · Space group: C2/m (#12)

Basic Information

Formula
UTl2(PdSe2)2
Alex-ID
agm004559596
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.20
ų
Cell a
4.0911
Å
Cell b
8.0160
Å
Cell c
7.7246
Å
α angle
108.14
°
β angle
105.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2(PdSe2)2
U
1.00 · 11.1%
Tl
2.00 · 22.2%
Pd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.6542
eV/atom
Corrected total energy
-46.2562
eV
Raw total energy
-46.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
3.6259
Total magnetisation
0.6707
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

TlPd2Se3 Tl2Pd3Se2 Tl2Se UTlPdSe3

Computed at

2022-06-19 20:53:43.222415

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: agm004559596).

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 agm004559596
data_agm004559596
_cell_length_a     4.09110
_cell_length_b     8.01598
_cell_length_c     7.72460
_cell_angle_alpha  108.13895
_cell_angle_beta   105.35564
_cell_angle_gamma  90.00000
_cell_volume       231.19748
_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
  Tl1 Tl 0.14109 0.60642 0.28217 1.00000
  Tl2 Tl 0.85891 0.39358 0.71783 1.00000
  Pd1 Pd 0.67634 0.98321 0.35267 1.00000
  Pd2 Pd 0.32366 0.01679 0.64733 1.00000
  Se1 Se 0.19097 0.18067 0.38194 1.00000
  Se2 Se 0.80903 0.81933 0.61806 1.00000
  Se3 Se 0.50722 0.76216 0.01443 1.00000
  Se4 Se 0.49278 0.23784 0.98557 1.00000
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