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UTl2GaS5

Alexandria ALEX

Alex-ID: agm005158741 · Space group: Cmc2_1 (#36)

Basic Information

Formula
UTl2GaS5
Alex-ID
agm005158741
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
505.42
ų
Cell a
3.9623
Å
Cell b
9.3143
Å
Cell c
14.0155
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2GaS5
U
2.00 · 11.1%
Tl
4.00 · 22.2%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-1.1678
eV/atom
Corrected total energy
-100.3952
eV
Raw total energy
-93.7606
eV

Electronic Structure

Indirect band gap
0.0586
eV
Direct band gap
0.0702
eV
DOS at Fermi level
9.7576
Total magnetisation
1.9941
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

TlGaS2 U2TlS5 U(TlS2)2

Computed at

2023-01-19 13:53:09.071269

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: agm005158741).

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 agm005158741
data_agm005158741
_cell_length_a     3.96231
_cell_length_b     9.31433
_cell_length_c     14.01555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.28059
_cell_volume       505.42476
_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 0.79624 0.59247 0.52842 1.00000
  U2 U 0.20376 0.40753 0.02842 1.00000
  Tl1 Tl 0.87819 0.75637 0.83035 1.00000
  Tl2 Tl 0.11074 0.22147 0.67494 1.00000
  Tl3 Tl 0.12181 0.24363 0.33035 1.00000
  Tl4 Tl 0.88926 0.77853 0.17494 1.00000
  Ga1 Ga 0.56424 0.12847 0.92271 1.00000
  Ga2 Ga 0.43576 0.87153 0.42271 1.00000
  S1 S 0.33818 0.67635 0.01030 1.00000
  S2 S 0.69271 0.38543 0.89722 1.00000
  S3 S 0.50241 0.00482 0.78926 1.00000
  S4 S 0.29569 0.59138 0.64966 1.00000
  S5 S 0.94709 0.89418 0.52110 1.00000
  S6 S 0.66182 0.32365 0.51030 1.00000
  S7 S 0.30729 0.61457 0.39722 1.00000
  S8 S 0.49759 0.99518 0.28926 1.00000
  S9 S 0.70431 0.40862 0.14966 1.00000
  S10 S 0.05291 0.10582 0.02110 1.00000
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