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Ac2Tb(CuSe3)2

Alexandria ALEX

Alex-ID: agm004573142 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Tb(CuSe3)2
Alex-ID
agm004573142
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.51
ų
Cell a
7.4262
Å
Cell b
7.4262
Å
Cell c
8.2658
Å
α angle
63.31
°
β angle
63.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb(CuSe3)2
Ac
2.00 · 18.2%
Tb
1.00 · 9.1%
Cu
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3312
eV/atom
Formation energy
-1.0760
eV/atom
Corrected total energy
-53.9482
eV
Raw total energy
-53.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ac2TbCuSe5 Ac(TbSe2)3 AcSe2 Cu3Se2

Computed at

2022-06-23 14:19:23.847445

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: agm004573142).

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 agm004573142
data_agm004573142
_cell_length_a     7.42621
_cell_length_b     7.42621
_cell_length_c     8.26575
_cell_angle_alpha  63.30663
_cell_angle_beta   63.30663
_cell_angle_gamma  60.00000
_cell_volume       337.51141
_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
  Ac1 Ac 0.79552 0.79552 0.61344 1.00000
  Ac2 Ac 0.20448 0.20448 0.38656 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.43363 0.43363 0.69910 1.00000
  Cu2 Cu 0.56637 0.56637 0.30090 1.00000
  Se1 Se 0.75020 0.75020 0.28337 1.00000
  Se2 Se 0.21623 0.75020 0.28337 1.00000
  Se3 Se 0.75020 0.21623 0.28337 1.00000
  Se4 Se 0.24980 0.78377 0.71663 1.00000
  Se5 Se 0.78377 0.24980 0.71663 1.00000
  Se6 Se 0.24980 0.24980 0.71663 1.00000
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