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Tb2U(AgSe3)2

Alexandria ALEX

Alex-ID: agm004584019 · Space group: C2/m (#12)

Basic Information

Formula
Tb2U(AgSe3)2
Alex-ID
agm004584019
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.43
ų
Cell a
7.3068
Å
Cell b
7.3068
Å
Cell c
6.8085
Å
α angle
94.84
°
β angle
94.84
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2U(AgSe3)2
Tb
2.00 · 18.2%
U
1.00 · 9.1%
Ag
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-1.1608
eV/atom
Corrected total energy
-59.9675
eV
Raw total energy
-59.9675
eV

Electronic Structure

Indirect band gap
0.0580
eV
Direct band gap
0.1124
eV
DOS at Fermi level
5.7816
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tb(USe3)2 TbAgSe2 Ag

Computed at

2022-06-24 21:59:29.163165

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: agm004584019).

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 agm004584019
data_agm004584019
_cell_length_a     7.30684
_cell_length_b     7.30684
_cell_length_c     6.80850
_cell_angle_alpha  94.84000
_cell_angle_beta   94.84000
_cell_angle_gamma  120.56622
_cell_volume       308.42602
_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 0.33379 0.66621 0.50000 1.00000
  Tb2 Tb 0.66621 0.33379 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.88458 0.11542 0.00000 1.00000
  Ag2 Ag 0.11542 0.88458 0.00000 1.00000
  Se1 Se 0.70895 0.70895 0.73198 1.00000
  Se2 Se 0.03574 0.36914 0.72868 1.00000
  Se3 Se 0.29105 0.29105 0.26802 1.00000
  Se4 Se 0.36914 0.03574 0.72868 1.00000
  Se5 Se 0.96426 0.63086 0.27132 1.00000
  Se6 Se 0.63086 0.96426 0.27132 1.00000
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