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Tb2UCuS5

Alexandria ALEX

Alex-ID: agm005157960 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2UCuS5
Alex-ID
agm005157960
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
369.82
ų
Cell a
3.7987
Å
Cell b
8.7334
Å
Cell c
11.4208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2UCuS5
Tb
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-1.8675
eV/atom
Corrected total energy
-124.3157
eV
Raw total energy
-117.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
14.0618
Total magnetisation
5.2823
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

US2 Tb2S3 Cu

Computed at

2023-01-19 13:53:44.882693

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: agm005157960).

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 agm005157960
data_agm005157960
_cell_length_a     3.79871
_cell_length_b     8.73335
_cell_length_c     11.42075
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.56124
_cell_volume       369.82008
_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
  Tb1 Tb 0.88159 0.76318 0.81315 1.00000
  Tb2 Tb 0.10368 0.20737 0.68665 1.00000
  Tb3 Tb 0.11841 0.23682 0.31315 1.00000
  Tb4 Tb 0.89632 0.79263 0.18665 1.00000
  U1 U 0.80239 0.60477 0.51197 1.00000
  U2 U 0.19761 0.39523 0.01197 1.00000
  Cu1 Cu 0.55792 0.11584 0.94830 1.00000
  Cu2 Cu 0.44208 0.88416 0.44830 1.00000
  S1 S 0.35998 0.71996 0.00541 1.00000
  S2 S 0.67832 0.35664 0.84368 1.00000
  S3 S 0.49509 0.99017 0.77403 1.00000
  S4 S 0.29346 0.58691 0.68333 1.00000
  S5 S 0.95452 0.90904 0.55745 1.00000
  S6 S 0.64002 0.28004 0.50541 1.00000
  S7 S 0.32168 0.64336 0.34368 1.00000
  S8 S 0.50491 0.00983 0.27403 1.00000
  S9 S 0.70654 0.41309 0.18333 1.00000
  S10 S 0.04548 0.09096 0.05745 1.00000
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