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Ac3Tb3DySe8

Alexandria ALEX

Alex-ID: agm004692802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac3Tb3DySe8
Alex-ID
agm004692802
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
435.79
ų
Cell a
8.3885
Å
Cell b
8.3886
Å
Cell c
8.6367
Å
α angle
119.05
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb3DySe8
Ac
3.00 · 20.0%
Tb
3.00 · 20.0%
Dy
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.8599
eV/atom
Corrected total energy
-86.6494
eV
Raw total energy
-86.6494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Tb2(DySe2)3 Tb5Se6 Ac2Se3 AcSe

Computed at

2023-02-19 19:28:30.271679

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: agm004692802).

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 agm004692802
data_agm004692802
_cell_length_a     8.38852
_cell_length_b     8.38860
_cell_length_c     8.63665
_cell_angle_alpha  119.05272
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99966
_cell_volume       435.79218
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25906 0.51812 0.27668 1.00000
  Se2 Se 0.74094 0.48188 0.72332 1.00000
  Se3 Se 0.75604 0.51209 0.27325 1.00000
  Se4 Se 0.24396 0.48791 0.72675 1.00000
  Se5 Se 0.75599 0.01710 0.27317 1.00000
  Se6 Se 0.24401 0.98290 0.72683 1.00000
  Se7 Se 0.26111 0.01710 0.27317 1.00000
  Se8 Se 0.73889 0.98290 0.72683 1.00000
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