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UTl2NiSe5

Alexandria ALEX

Alex-ID: agm005156288 · Space group: Cmc2_1 (#36)

Basic Information

Formula
UTl2NiSe5
Alex-ID
agm005156288
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
517.72
ų
Cell a
4.0463
Å
Cell b
9.5219
Å
Cell c
13.7512
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2NiSe5
U
2.00 · 11.1%
Tl
4.00 · 22.2%
Ni
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.5608
eV/atom
Corrected total energy
-88.6090
eV
Raw total energy
-88.6089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
18.8277
Total magnetisation
1.6810
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

UTl3Se4 Ni3Se4 U(TlSe2)2 U2TlSe6

Computed at

2023-01-16 21:33:16.630913

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: agm005156288).

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 agm005156288
data_agm005156288
_cell_length_a     4.04632
_cell_length_b     9.52185
_cell_length_c     13.75122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.26746
_cell_volume       517.71542
_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 0.79864 0.59727 0.52550 1.00000
  U2 U 0.20136 0.40273 0.02550 1.00000
  Tl1 Tl 0.89015 0.78030 0.83111 1.00000
  Tl2 Tl 0.10185 0.20369 0.66343 1.00000
  Tl3 Tl 0.10985 0.21970 0.33111 1.00000
  Tl4 Tl 0.89815 0.79631 0.16343 1.00000
  Ni1 Ni 0.58024 0.16048 0.93661 1.00000
  Ni2 Ni 0.41976 0.83952 0.43661 1.00000
  Se1 Se 0.34395 0.68790 0.00418 1.00000
  Se2 Se 0.70263 0.40525 0.88991 1.00000
  Se3 Se 0.51725 0.03450 0.79468 1.00000
  Se4 Se 0.29115 0.58229 0.66052 1.00000
  Se5 Se 0.94577 0.89155 0.51804 1.00000
  Se6 Se 0.65605 0.31210 0.50418 1.00000
  Se7 Se 0.29737 0.59475 0.38991 1.00000
  Se8 Se 0.48275 0.96550 0.29468 1.00000
  Se9 Se 0.70885 0.41771 0.16052 1.00000
  Se10 Se 0.05423 0.10845 0.01804 1.00000
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